9-[3-(dimethylamino)-2-oxopyrrolidin-1-yl]-N-[(4-fluorophenyl)methyl]-3-hydroxy-7-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide

C27H32FN7O4 — CID 71595461

About 9-[3-(dimethylamino)-2-oxopyrrolidin-1-yl]-N-[(4-fluorophenyl)methyl]-3-hydroxy-7-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide

9-[3-(dimethylamino)-2-oxopyrrolidin-1-yl]-N-[(4-fluorophenyl)methyl]-3-hydroxy-7-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide (PubChem CID 71595461) has the molecular formula C27H32FN7O4 and a molecular weight of 537.60 g/mol. Its IUPAC name is 9-[3-(dimethylamino)-2-oxopyrrolidin-1-yl]-N-[(4-fluorophenyl)methyl]-3-hydroxy-7-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: 9-[3-(dimethylamino)-2-oxopyrrolidin-1-yl]-N-[(4-fluorophenyl)methyl]-3-hydroxy-7-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide
• PubChem CID: 71595461
• Molecular Formula: C27H32FN7O4
• Molecular Weight: 537.60 g/mol
• Exact Mass: 537.25
• IUPAC Name: 9-[3-(dimethylamino)-2-oxopyrrolidin-1-yl]-N-[(4-fluorophenyl)methyl]-3-hydroxy-7-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide
• SMILES: CN1CCN(c2cc(N3CCC(N(C)C)C3=O)c3nc(C(=O)NCc4ccc(F)cc4)c(O)c(=O)n3c2)CC1
• InChI: InChI=1S/C27H32FN7O4/c1-31(2)20-8-9-34(26(20)38)21-14-19(33-12-10-32(3)11-13-33)16-35-24(21)30-22(23(36)27(35)39)25(37)29-15-17-4-6-18(28)7-5-17/h4-7,14,16,20,36H,8-13,15H2,1-3H3,(H,29,37)
• InChIKey: WBNYVEWJRYIBAD-UHFFFAOYSA-N
• XLogP: 0.89
• TPSA: 113.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.60
LogP ≤ 5	0.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 9-[3-(dimethylamino)-2-oxopyrrolidin-1-yl]-N-[(4-fluorophenyl)methyl]-3-hydroxy-7-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide?

The IUPAC name of 9-[3-(dimethylamino)-2-oxopyrrolidin-1-yl]-N-[(4-fluorophenyl)methyl]-3-hydroxy-7-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide (CID 71595461) is 9-[3-(dimethylamino)-2-oxopyrrolidin-1-yl]-N-[(4-fluorophenyl)methyl]-3-hydroxy-7-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide.

What is the SMILES notation for 9-[3-(dimethylamino)-2-oxopyrrolidin-1-yl]-N-[(4-fluorophenyl)methyl]-3-hydroxy-7-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide?

The canonical SMILES for 9-[3-(dimethylamino)-2-oxopyrrolidin-1-yl]-N-[(4-fluorophenyl)methyl]-3-hydroxy-7-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide is CN1CCN(c2cc(N3CCC(N(C)C)C3=O)c3nc(C(=O)NCc4ccc(F)cc4)c(O)c(=O)n3c2)CC1.

What is the InChIKey of 9-[3-(dimethylamino)-2-oxopyrrolidin-1-yl]-N-[(4-fluorophenyl)methyl]-3-hydroxy-7-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide?

The InChIKey is WBNYVEWJRYIBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN7O4/c1-31(2)20-8-9-34(26(20)38)21-14-19(33-12-10-32(3)11-13-33)16-35-24(21)30-22(23(36)27(35)39)25(37)29-15-17-4-6-18(28)7-5-17/h4-7,14,16,20,36H,8-13,15H2,1-3H3,(H,29,37).

What are the key properties of 9-[3-(dimethylamino)-2-oxopyrrolidin-1-yl]-N-[(4-fluorophenyl)methyl]-3-hydroxy-7-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide?

9-[3-(dimethylamino)-2-oxopyrrolidin-1-yl]-N-[(4-fluorophenyl)methyl]-3-hydroxy-7-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide has a molecular weight of 537.60 g/mol, XLogP of 0.89, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-(dimethylamino)-2-oxopyrrolidin-1-yl]-N-[(4-fluorophenyl)methyl]-3-hydroxy-7-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 71595461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).