2-[[(1R)-1-[2-[(2R)-4-(2-cyano-5-methylphenyl)-2-methylpiperazin-1-yl]-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid

C32H34N6O3 — CID 170971543

About 2-[[(1R)-1-[2-[(2R)-4-(2-cyano-5-methylphenyl)-2-methylpiperazin-1-yl]-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid

2-[[(1R)-1-[2-[(2R)-4-(2-cyano-5-methylphenyl)-2-methylpiperazin-1-yl]-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid (PubChem CID 170971543) has the molecular formula C32H34N6O3 and a molecular weight of 550.66 g/mol. Its IUPAC name is 2-[[(1R)-1-[2-[(2R)-4-(2-cyano-5-methylphenyl)-2-methylpiperazin-1-yl]-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 2-[[(1R)-1-[2-[(2R)-4-(2-cyano-5-methylphenyl)-2-methylpiperazin-1-yl]-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
• PubChem CID: 170971543
• Molecular Formula: C32H34N6O3
• Molecular Weight: 550.66 g/mol
• Exact Mass: 550.27
• IUPAC Name: 2-[[(1R)-1-[2-[(2R)-4-(2-cyano-5-methylphenyl)-2-methylpiperazin-1-yl]-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
• SMILES: Cc1ccc(C#N)c(N2CCN(c3nc4c([C@@H](C)Nc5ccccc5C(=O)O)cc(C)cn4c(=O)c3C)[C@H](C)C2)c1
• InChI: InChI=1S/C32H34N6O3/c1-19-10-11-24(16-33)28(15-19)36-12-13-37(21(3)18-36)29-22(4)31(39)38-17-20(2)14-26(30(38)35-29)23(5)34-27-9-7-6-8-25(27)32(40)41/h6-11,14-15,17,21,23,34H,12-13,18H2,1-5H3,(H,40,41)/t21-,23-/m1/s1
• InChIKey: PUNOYQDPHGKSNC-FYYLOGMGSA-N
• XLogP: 5.08
• TPSA: 113.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.66
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-[2-[(2R)-4-(2-cyano-5-methylphenyl)-2-methylpiperazin-1-yl]-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid?

The IUPAC name of 2-[[(1R)-1-[2-[(2R)-4-(2-cyano-5-methylphenyl)-2-methylpiperazin-1-yl]-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid (CID 170971543) is 2-[[(1R)-1-[2-[(2R)-4-(2-cyano-5-methylphenyl)-2-methylpiperazin-1-yl]-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid.

What is the SMILES notation for 2-[[(1R)-1-[2-[(2R)-4-(2-cyano-5-methylphenyl)-2-methylpiperazin-1-yl]-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid?

The canonical SMILES for 2-[[(1R)-1-[2-[(2R)-4-(2-cyano-5-methylphenyl)-2-methylpiperazin-1-yl]-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid is Cc1ccc(C#N)c(N2CCN(c3nc4c([C@@H](C)Nc5ccccc5C(=O)O)cc(C)cn4c(=O)c3C)[C@H](C)C2)c1.

What is the InChIKey of 2-[[(1R)-1-[2-[(2R)-4-(2-cyano-5-methylphenyl)-2-methylpiperazin-1-yl]-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid?

The InChIKey is PUNOYQDPHGKSNC-FYYLOGMGSA-N. The full InChI is InChI=1S/C32H34N6O3/c1-19-10-11-24(16-33)28(15-19)36-12-13-37(21(3)18-36)29-22(4)31(39)38-17-20(2)14-26(30(38)35-29)23(5)34-27-9-7-6-8-25(27)32(40)41/h6-11,14-15,17,21,23,34H,12-13,18H2,1-5H3,(H,40,41)/t21-,23-/m1/s1.

What are the key properties of 2-[[(1R)-1-[2-[(2R)-4-(2-cyano-5-methylphenyl)-2-methylpiperazin-1-yl]-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid?

2-[[(1R)-1-[2-[(2R)-4-(2-cyano-5-methylphenyl)-2-methylpiperazin-1-yl]-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid has a molecular weight of 550.66 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1R)-1-[2-[(2R)-4-(2-cyano-5-methylphenyl)-2-methylpiperazin-1-yl]-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid is sourced from PubChem (CID 170971543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).