5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-6-(4-chloro-2-methylphenyl)-2-[4-methoxy-2-(methylamino)pyrimidin-5-yl]-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one

C28H28Cl2N6O3 — CID 90058440

About 5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-6-(4-chloro-2-methylphenyl)-2-[4-methoxy-2-(methylamino)pyrimidin-5-yl]-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one

5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-6-(4-chloro-2-methylphenyl)-2-[4-methoxy-2-(methylamino)pyrimidin-5-yl]-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one (PubChem CID 90058440) has the molecular formula C28H28Cl2N6O3 and a molecular weight of 567.48 g/mol. Its IUPAC name is 5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-6-(4-chloro-2-methylphenyl)-2-[4-methoxy-2-(methylamino)pyrimidin-5-yl]-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one.

Molecular Properties

• Compound Name: 5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-6-(4-chloro-2-methylphenyl)-2-[4-methoxy-2-(methylamino)pyrimidin-5-yl]-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one
• PubChem CID: 90058440
• Molecular Formula: C28H28Cl2N6O3
• Molecular Weight: 567.48 g/mol
• Exact Mass: 566.16
• IUPAC Name: 5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-6-(4-chloro-2-methylphenyl)-2-[4-methoxy-2-(methylamino)pyrimidin-5-yl]-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one
• SMILES: CNc1ncc(-c2cc3c(n2C(C)C)C(c2ccc(Cl)cc2C)N(c2cc(Cl)c(=O)n(C)c2)C3=O)c(OC)n1
• InChI: InChI=1S/C28H28Cl2N6O3/c1-14(2)35-22(20-12-32-28(31-4)33-25(20)39-6)11-19-24(35)23(18-8-7-16(29)9-15(18)3)36(26(19)37)17-10-21(30)27(38)34(5)13-17/h7-14,23H,1-6H3,(H,31,32,33)
• InChIKey: UVZVOLBDFRAZEU-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 94.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.48
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-6-(4-chloro-2-methylphenyl)-2-[4-methoxy-2-(methylamino)pyrimidin-5-yl]-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one?

The IUPAC name of 5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-6-(4-chloro-2-methylphenyl)-2-[4-methoxy-2-(methylamino)pyrimidin-5-yl]-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one (CID 90058440) is 5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-6-(4-chloro-2-methylphenyl)-2-[4-methoxy-2-(methylamino)pyrimidin-5-yl]-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one.

What is the SMILES notation for 5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-6-(4-chloro-2-methylphenyl)-2-[4-methoxy-2-(methylamino)pyrimidin-5-yl]-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one?

The canonical SMILES for 5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-6-(4-chloro-2-methylphenyl)-2-[4-methoxy-2-(methylamino)pyrimidin-5-yl]-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one is CNc1ncc(-c2cc3c(n2C(C)C)C(c2ccc(Cl)cc2C)N(c2cc(Cl)c(=O)n(C)c2)C3=O)c(OC)n1.

What is the InChIKey of 5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-6-(4-chloro-2-methylphenyl)-2-[4-methoxy-2-(methylamino)pyrimidin-5-yl]-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one?

The InChIKey is UVZVOLBDFRAZEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl2N6O3/c1-14(2)35-22(20-12-32-28(31-4)33-25(20)39-6)11-19-24(35)23(18-8-7-16(29)9-15(18)3)36(26(19)37)17-10-21(30)27(38)34(5)13-17/h7-14,23H,1-6H3,(H,31,32,33).

What are the key properties of 5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-6-(4-chloro-2-methylphenyl)-2-[4-methoxy-2-(methylamino)pyrimidin-5-yl]-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one?

5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-6-(4-chloro-2-methylphenyl)-2-[4-methoxy-2-(methylamino)pyrimidin-5-yl]-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one has a molecular weight of 567.48 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-6-(4-chloro-2-methylphenyl)-2-[4-methoxy-2-(methylamino)pyrimidin-5-yl]-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one is sourced from PubChem (CID 90058440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).