4-[5-(5-chloro-2-methylphenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-[(2R)-1-methoxypropan-2-yl]-6-oxo-4H-pyrrolo[3,4-d]imidazol-4-yl]benzonitrile

C29H27ClN6O4 — CID 71677937

About 4-[5-(5-chloro-2-methylphenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-[(2R)-1-methoxypropan-2-yl]-6-oxo-4H-pyrrolo[3,4-d]imidazol-4-yl]benzonitrile

4-[5-(5-chloro-2-methylphenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-[(2R)-1-methoxypropan-2-yl]-6-oxo-4H-pyrrolo[3,4-d]imidazol-4-yl]benzonitrile (PubChem CID 71677937) has the molecular formula C29H27ClN6O4 and a molecular weight of 559.03 g/mol. Its IUPAC name is 4-[5-(5-chloro-2-methylphenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-[(2R)-1-methoxypropan-2-yl]-6-oxo-4H-pyrrolo[3,4-d]imidazol-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[5-(5-chloro-2-methylphenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-[(2R)-1-methoxypropan-2-yl]-6-oxo-4H-pyrrolo[3,4-d]imidazol-4-yl]benzonitrile
• PubChem CID: 71677937
• Molecular Formula: C29H27ClN6O4
• Molecular Weight: 559.03 g/mol
• Exact Mass: 558.18
• IUPAC Name: 4-[5-(5-chloro-2-methylphenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-[(2R)-1-methoxypropan-2-yl]-6-oxo-4H-pyrrolo[3,4-d]imidazol-4-yl]benzonitrile
• SMILES: COC[C@@H](C)n1c(-c2cnc(OC)nc2OC)nc2c1C(c1ccc(C#N)cc1)N(c1cc(Cl)ccc1C)C2=O
• InChI: InChI=1S/C29H27ClN6O4/c1-16-6-11-20(30)12-22(16)36-24(19-9-7-18(13-31)8-10-19)25-23(28(36)37)33-26(35(25)17(2)15-38-3)21-14-32-29(40-5)34-27(21)39-4/h6-12,14,17,24H,15H2,1-5H3/t17-,24?/m1/s1
• InChIKey: DJZBBHGMHHTXRK-BPNWFJGMSA-N
• XLogP: 5.15
• TPSA: 115.39 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.03
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[5-(5-chloro-2-methylphenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-[(2R)-1-methoxypropan-2-yl]-6-oxo-4H-pyrrolo[3,4-d]imidazol-4-yl]benzonitrile?

The IUPAC name of 4-[5-(5-chloro-2-methylphenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-[(2R)-1-methoxypropan-2-yl]-6-oxo-4H-pyrrolo[3,4-d]imidazol-4-yl]benzonitrile (CID 71677937) is 4-[5-(5-chloro-2-methylphenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-[(2R)-1-methoxypropan-2-yl]-6-oxo-4H-pyrrolo[3,4-d]imidazol-4-yl]benzonitrile.

What is the SMILES notation for 4-[5-(5-chloro-2-methylphenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-[(2R)-1-methoxypropan-2-yl]-6-oxo-4H-pyrrolo[3,4-d]imidazol-4-yl]benzonitrile?

The canonical SMILES for 4-[5-(5-chloro-2-methylphenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-[(2R)-1-methoxypropan-2-yl]-6-oxo-4H-pyrrolo[3,4-d]imidazol-4-yl]benzonitrile is COC[C@@H](C)n1c(-c2cnc(OC)nc2OC)nc2c1C(c1ccc(C#N)cc1)N(c1cc(Cl)ccc1C)C2=O.

What is the InChIKey of 4-[5-(5-chloro-2-methylphenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-[(2R)-1-methoxypropan-2-yl]-6-oxo-4H-pyrrolo[3,4-d]imidazol-4-yl]benzonitrile?

The InChIKey is DJZBBHGMHHTXRK-BPNWFJGMSA-N. The full InChI is InChI=1S/C29H27ClN6O4/c1-16-6-11-20(30)12-22(16)36-24(19-9-7-18(13-31)8-10-19)25-23(28(36)37)33-26(35(25)17(2)15-38-3)21-14-32-29(40-5)34-27(21)39-4/h6-12,14,17,24H,15H2,1-5H3/t17-,24?/m1/s1.

What are the key properties of 4-[5-(5-chloro-2-methylphenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-[(2R)-1-methoxypropan-2-yl]-6-oxo-4H-pyrrolo[3,4-d]imidazol-4-yl]benzonitrile?

4-[5-(5-chloro-2-methylphenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-[(2R)-1-methoxypropan-2-yl]-6-oxo-4H-pyrrolo[3,4-d]imidazol-4-yl]benzonitrile has a molecular weight of 559.03 g/mol, XLogP of 5.15, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(5-chloro-2-methylphenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-[(2R)-1-methoxypropan-2-yl]-6-oxo-4H-pyrrolo[3,4-d]imidazol-4-yl]benzonitrile is sourced from PubChem (CID 71677937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).