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

C26H24Cl2N6O3 — CID 90016580

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

5-(5-chloro-6-oxo-1H-pyridin-3-yl)-6-(4-chlorophenyl)-2-[4-methoxy-2-(methylamino)pyrimidin-5-yl]-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one (PubChem CID 90016580) has the molecular formula C26H24Cl2N6O3 and a molecular weight of 539.42 g/mol. Its IUPAC name is 5-(5-chloro-6-oxo-1H-pyridin-3-yl)-6-(4-chlorophenyl)-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-6-oxo-1H-pyridin-3-yl)-6-(4-chlorophenyl)-2-[4-methoxy-2-(methylamino)pyrimidin-5-yl]-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one
• PubChem CID: 90016580
• Molecular Formula: C26H24Cl2N6O3
• Molecular Weight: 539.42 g/mol
• Exact Mass: 538.13
• IUPAC Name: 5-(5-chloro-6-oxo-1H-pyridin-3-yl)-6-(4-chlorophenyl)-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)cc2)N(c2c[nH]c(=O)c(Cl)c2)C3=O)c(OC)n1
• InChI: InChI=1S/C26H24Cl2N6O3/c1-13(2)33-20(18-12-31-26(29-3)32-24(18)37-4)10-17-22(33)21(14-5-7-15(27)8-6-14)34(25(17)36)16-9-19(28)23(35)30-11-16/h5-13,21H,1-4H3,(H,30,35)(H,29,31,32)
• InChIKey: XBYKCKQFYADHRG-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 105.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.42
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-6-oxo-1H-pyridin-3-yl)-6-(4-chlorophenyl)-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-6-oxo-1H-pyridin-3-yl)-6-(4-chlorophenyl)-2-[4-methoxy-2-(methylamino)pyrimidin-5-yl]-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one (CID 90016580) is 5-(5-chloro-6-oxo-1H-pyridin-3-yl)-6-(4-chlorophenyl)-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-6-oxo-1H-pyridin-3-yl)-6-(4-chlorophenyl)-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-6-oxo-1H-pyridin-3-yl)-6-(4-chlorophenyl)-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)cc2)N(c2c[nH]c(=O)c(Cl)c2)C3=O)c(OC)n1.

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

The InChIKey is XBYKCKQFYADHRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2N6O3/c1-13(2)33-20(18-12-31-26(29-3)32-24(18)37-4)10-17-22(33)21(14-5-7-15(27)8-6-14)34(25(17)36)16-9-19(28)23(35)30-11-16/h5-13,21H,1-4H3,(H,30,35)(H,29,31,32).

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

5-(5-chloro-6-oxo-1H-pyridin-3-yl)-6-(4-chlorophenyl)-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 539.42 g/mol, XLogP of 5.32, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(5-chloro-6-oxo-1H-pyridin-3-yl)-6-(4-chlorophenyl)-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 90016580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).