Molecules/4-[(4~{S})-5-(5-chloranyl-2-oxidanylidene-1~{H}-pyridin-3-yl)-2-[2-(dimethylamino)-4-methoxy-pyrimidin-5-yl]-6-oxidanylidene-3-propan-2-yl-4~{H}-pyrrolo[3,4-c]pyrazol-4-yl]benzenecarbonitrile
4-[(4~{S})-5-(5-chloranyl-2-oxidanylidene-1~{H}-pyridin-3-yl)-2-[2-(dimethylamino)-4-methoxy-pyrimidin-5-yl]-6-oxidanylidene-3-propan-2-yl-4~{H}-pyrrolo[3,4-c]pyrazol-4-yl]benzenecarbonitrile
4-[(4S)-5-(5-chloro-2-oxo-1H-pyridin-3-yl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-4-yl]benzonitrile
Molecular Identity
4-[(4~{S})-5-(5-chloranyl-2-oxidanylidene-1~{H}-pyridin-3-yl)-2-[2-(dimethylamino)-4-methoxy-pyrimidin-5-yl]-6-oxidanylidene-3-propan-2-yl-4~{H}-pyrrolo[3,4-c]pyrazol-4-yl]benzenecarbonitrile
4-[(4S)-5-(5-chloro-2-oxo-1H-pyridin-3-yl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-4-yl]benzonitrile
PubChem CID: 89601515
2D Structure
Properties
C27H25ClN8O3
Molecular Formula
545.00
Molecular Weight
g/mol
544.1738
Exact Mass
Da
3.3
XLogP
Drug-like (Lipinski: < 5)
129
TPSA
Good oral absorption (< 140 A²)
1
H-Bond Donors
8
H-Bond Acceptors
1080
Complexity
SMILES
Canonical SMILES
SMILES: CC(C)C1=C2C(N(C(=O)C2=NN1C3=CN=C(N=C3OC)N(C)C)C4=CC(=CNC4=O)Cl)C5=CC=C(C=C5)C#NIsomeric SMILES
SMILES: CC(C)C1=C2[C@@H](N(C(=O)C2=NN1C3=CN=C(N=C3OC)N(C)C)C4=CC(=CNC4=O)Cl)C5=CC=C(C=C5)C#NSynonyms(4)
4-[(4~{S})-5-(5-chloranyl-2-oxidanylidene-1~{H}-pyridin-3-yl)-2-[2-(dimethylamino)-4-methoxy-pyrimidin-5-yl]-6-oxidanylidene-3-propan-2-yl-4~{H}-pyrrolo[3,4-c]pyrazol-4-yl]benzenecarbonitrileHRECHEMBL3691779SCHEMBL14993842
Data from PubChem (NCBI)
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Molecular Structure
4-[(4~{S})-5-(5-chloranyl-2-oxidanylidene-1~{H}-pyridin-3-yl)-2-[2-(dimethylamino)-4-methoxy-pyrimidin-5-yl]-6-oxidanylidene-3-propan-2-yl-4~{H}-pyrrolo[3,4-c]pyrazol-4-yl]benzenecarbonitrile
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Drug Network
Trials and conditions connected to 4-[(4~{S})-5-(5-chloranyl-2-oxidanylidene-1~{H}-pyridin-3-yl)-2-[2-(dimethylamino)-4-methoxy-pyrimidin-5-yl]-6-oxidanylidene-3-propan-2-yl-4~{H}-pyrrolo[3,4-c]pyrazol-4-yl]benzenecarbonitrile
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