4-[5-(5-chloro-2-methylphenyl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]benzonitrile

C30H29ClN6O2 — CID 90058290

About 4-[5-(5-chloro-2-methylphenyl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]benzonitrile

4-[5-(5-chloro-2-methylphenyl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]benzonitrile (PubChem CID 90058290) has the molecular formula C30H29ClN6O2 and a molecular weight of 541.06 g/mol. Its IUPAC name is 4-[5-(5-chloro-2-methylphenyl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[5-(5-chloro-2-methylphenyl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]benzonitrile
• PubChem CID: 90058290
• Molecular Formula: C30H29ClN6O2
• Molecular Weight: 541.06 g/mol
• Exact Mass: 540.20
• IUPAC Name: 4-[5-(5-chloro-2-methylphenyl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]benzonitrile
• SMILES: COc1nc(N(C)C)ncc1-c1cc2c(n1C(C)C)C(c1ccc(C#N)cc1)N(c1cc(Cl)ccc1C)C2=O
• InChI: InChI=1S/C30H29ClN6O2/c1-17(2)36-25(23-16-33-30(35(4)5)34-28(23)39-6)14-22-27(36)26(20-10-8-19(15-32)9-11-20)37(29(22)38)24-13-21(31)12-7-18(24)3/h7-14,16-17,26H,1-6H3
• InChIKey: FGIAKPPKBAIONU-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 87.28 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.06
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[5-(5-chloro-2-methylphenyl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]benzonitrile?

The IUPAC name of 4-[5-(5-chloro-2-methylphenyl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]benzonitrile (CID 90058290) is 4-[5-(5-chloro-2-methylphenyl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]benzonitrile.

What is the SMILES notation for 4-[5-(5-chloro-2-methylphenyl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]benzonitrile?

The canonical SMILES for 4-[5-(5-chloro-2-methylphenyl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]benzonitrile is COc1nc(N(C)C)ncc1-c1cc2c(n1C(C)C)C(c1ccc(C#N)cc1)N(c1cc(Cl)ccc1C)C2=O.

What is the InChIKey of 4-[5-(5-chloro-2-methylphenyl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]benzonitrile?

The InChIKey is FGIAKPPKBAIONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClN6O2/c1-17(2)36-25(23-16-33-30(35(4)5)34-28(23)39-6)14-22-27(36)26(20-10-8-19(15-32)9-11-20)37(29(22)38)24-13-21(31)12-7-18(24)3/h7-14,16-17,26H,1-6H3.

What are the key properties of 4-[5-(5-chloro-2-methylphenyl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]benzonitrile?

4-[5-(5-chloro-2-methylphenyl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]benzonitrile has a molecular weight of 541.06 g/mol, XLogP of 6.18, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(5-chloro-2-methylphenyl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]benzonitrile is sourced from PubChem (CID 90058290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).