6-(4-chlorophenyl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-5-(4-fluoro-1,3-dimethylpyrazol-5-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one

C27H29ClFN7O2 — CID 90058315

About 6-(4-chlorophenyl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-5-(4-fluoro-1,3-dimethylpyrazol-5-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one

6-(4-chlorophenyl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-5-(4-fluoro-1,3-dimethylpyrazol-5-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one (PubChem CID 90058315) has the molecular formula C27H29ClFN7O2 and a molecular weight of 538.03 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-5-(4-fluoro-1,3-dimethylpyrazol-5-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one.

Molecular Properties

• Compound Name: 6-(4-chlorophenyl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-5-(4-fluoro-1,3-dimethylpyrazol-5-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one
• PubChem CID: 90058315
• Molecular Formula: C27H29ClFN7O2
• Molecular Weight: 538.03 g/mol
• Exact Mass: 537.21
• IUPAC Name: 6-(4-chlorophenyl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-5-(4-fluoro-1,3-dimethylpyrazol-5-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one
• SMILES: COc1nc(N(C)C)ncc1-c1cc2c(n1C(C)C)C(c1ccc(Cl)cc1)N(c1c(F)c(C)nn1C)C2=O
• InChI: InChI=1S/C27H29ClFN7O2/c1-14(2)35-20(19-13-30-27(33(4)5)31-24(19)38-7)12-18-23(35)22(16-8-10-17(28)11-9-16)36(26(18)37)25-21(29)15(3)32-34(25)6/h8-14,22H,1-7H3
• InChIKey: KHDQYDXGQQQGTO-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 81.31 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.03
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-5-(4-fluoro-1,3-dimethylpyrazol-5-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one?

The IUPAC name of 6-(4-chlorophenyl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-5-(4-fluoro-1,3-dimethylpyrazol-5-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one (CID 90058315) is 6-(4-chlorophenyl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-5-(4-fluoro-1,3-dimethylpyrazol-5-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one.

What is the SMILES notation for 6-(4-chlorophenyl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-5-(4-fluoro-1,3-dimethylpyrazol-5-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one?

The canonical SMILES for 6-(4-chlorophenyl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-5-(4-fluoro-1,3-dimethylpyrazol-5-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one is COc1nc(N(C)C)ncc1-c1cc2c(n1C(C)C)C(c1ccc(Cl)cc1)N(c1c(F)c(C)nn1C)C2=O.

What is the InChIKey of 6-(4-chlorophenyl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-5-(4-fluoro-1,3-dimethylpyrazol-5-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one?

The InChIKey is KHDQYDXGQQQGTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClFN7O2/c1-14(2)35-20(19-13-30-27(33(4)5)31-24(19)38-7)12-18-23(35)22(16-8-10-17(28)11-9-16)36(26(18)37)25-21(29)15(3)32-34(25)6/h8-14,22H,1-7H3.

What are the key properties of 6-(4-chlorophenyl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-5-(4-fluoro-1,3-dimethylpyrazol-5-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one?

6-(4-chlorophenyl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-5-(4-fluoro-1,3-dimethylpyrazol-5-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one has a molecular weight of 538.03 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-chlorophenyl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-5-(4-fluoro-1,3-dimethylpyrazol-5-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one is sourced from PubChem (CID 90058315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).