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

C28H27Cl2N5O4 — CID 90016040

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

(6S)-5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-6-(4-chloro-2-methylphenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one (PubChem CID 90016040) has the molecular formula C28H27Cl2N5O4 and a molecular weight of 568.46 g/mol. Its IUPAC name is (6S)-5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-6-(4-chloro-2-methylphenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one.

Molecular Properties

• Compound Name: (6S)-5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-6-(4-chloro-2-methylphenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one
• PubChem CID: 90016040
• Molecular Formula: C28H27Cl2N5O4
• Molecular Weight: 568.46 g/mol
• Exact Mass: 567.14
• IUPAC Name: (6S)-5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-6-(4-chloro-2-methylphenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one
• SMILES: COc1ncc(-c2cc3c(n2C(C)C)[C@H](c2ccc(Cl)cc2C)N(c2cc(Cl)c(=O)n(C)c2)C3=O)c(OC)n1
• InChI: InChI=1S/C28H27Cl2N5O4/c1-14(2)34-22(20-12-31-28(39-6)32-25(20)38-5)11-19-24(34)23(18-8-7-16(29)9-15(18)3)35(26(19)36)17-10-21(30)27(37)33(4)13-17/h7-14,23H,1-6H3/t23-/m0/s1
• InChIKey: QCKNGTYKLJBZHR-QHCPKHFHSA-N
• XLogP: 5.61
• TPSA: 91.48 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.46
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (6S)-5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-6-(4-chloro-2-methylphenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one (CID 90016040) is (6S)-5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-6-(4-chloro-2-methylphenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one.

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

The canonical SMILES for (6S)-5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-6-(4-chloro-2-methylphenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one is COc1ncc(-c2cc3c(n2C(C)C)[C@H](c2ccc(Cl)cc2C)N(c2cc(Cl)c(=O)n(C)c2)C3=O)c(OC)n1.

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

The InChIKey is QCKNGTYKLJBZHR-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H27Cl2N5O4/c1-14(2)34-22(20-12-31-28(39-6)32-25(20)38-5)11-19-24(34)23(18-8-7-16(29)9-15(18)3)35(26(19)36)17-10-21(30)27(37)33(4)13-17/h7-14,23H,1-6H3/t23-/m0/s1.

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

(6S)-5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-6-(4-chloro-2-methylphenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one has a molecular weight of 568.46 g/mol, XLogP of 5.61, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-6-(4-chloro-2-methylphenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one is sourced from PubChem (CID 90016040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).