4-[(4S)-5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-4-yl]benzonitrile

C28H27ClN8O3 — CID 86766958

IUPAC4-[(4S)-5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-4-yl]benzonitrile
SMILESCOc1nc(N(C)C)ncc1-c1nc2c(n1C(C)C)[C@H](c1ccc(C#N)cc1)N(c1cc(Cl)cn(C)c1=O)C2=O
InChIInChI=1S/C28H27ClN8O3/c1-15(2)36-23-21(32-24(36)19-13-31-28(34(3)4)33-25(19)40-6)27(39)37(20-11-18(29)14-35(5)26(20)38)22(23)17-9-7-16(12-30)8-10-17/h7-11,13-15,22H,1-6H3/t22-/m0/s1
InChIKeyYNFVSWHRMQTJHZ-QFIPXVFZSA-N
MW559.03 g/mol
LogP3.97
Rot. Bonds6

About 4-[(4S)-5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-4-yl]benzonitrile

4-[(4S)-5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-4-yl]benzonitrile (PubChem CID 86766958) has the molecular formula C28H27ClN8O3 and a molecular weight of 559.03 g/mol. Its IUPAC name is 4-[(4S)-5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[(4S)-5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-4-yl]benzonitrile
PubChem CID86766958
Molecular FormulaC28H27ClN8O3
Molecular Weight559.03 g/mol
Exact Mass558.19
IUPAC Name4-[(4S)-5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-4-yl]benzonitrile
SMILESCOc1nc(N(C)C)ncc1-c1nc2c(n1C(C)C)[C@H](c1ccc(C#N)cc1)N(c1cc(Cl)cn(C)c1=O)C2=O
InChIInChI=1S/C28H27ClN8O3/c1-15(2)36-23-21(32-24(36)19-13-31-28(34(3)4)33-25(19)40-6)27(39)37(20-11-18(29)14-35(5)26(20)38)22(23)17-9-7-16(12-30)8-10-17/h7-11,13-15,22H,1-6H3/t22-/m0/s1
InChIKeyYNFVSWHRMQTJHZ-QFIPXVFZSA-N
XLogP3.97
TPSA122.17 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.03
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 4-[(4S)-5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-4-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(4S)-5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-4-yl]benzonitrile?
The IUPAC name of 4-[(4S)-5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-4-yl]benzonitrile (CID 86766958) is 4-[(4S)-5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-4-yl]benzonitrile.
What is the SMILES notation for 4-[(4S)-5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-4-yl]benzonitrile?
The canonical SMILES for 4-[(4S)-5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-4-yl]benzonitrile is COc1nc(N(C)C)ncc1-c1nc2c(n1C(C)C)[C@H](c1ccc(C#N)cc1)N(c1cc(Cl)cn(C)c1=O)C2=O.
What is the InChIKey of 4-[(4S)-5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-4-yl]benzonitrile?
The InChIKey is YNFVSWHRMQTJHZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H27ClN8O3/c1-15(2)36-23-21(32-24(36)19-13-31-28(34(3)4)33-25(19)40-6)27(39)37(20-11-18(29)14-35(5)26(20)38)22(23)17-9-7-16(12-30)8-10-17/h7-11,13-15,22H,1-6H3/t22-/m0/s1.
What are the key properties of 4-[(4S)-5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-4-yl]benzonitrile?
4-[(4S)-5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-4-yl]benzonitrile has a molecular weight of 559.03 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4S)-5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-4-yl]benzonitrile is sourced from PubChem (CID 86766958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).