6-chloro-3-[[(1R)-1-[3-cyano-2-[(2R)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid

C29H27ClFN7O3 — CID 170971614

About 6-chloro-3-[[(1R)-1-[3-cyano-2-[(2R)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid

6-chloro-3-[[(1R)-1-[3-cyano-2-[(2R)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid (PubChem CID 170971614) has the molecular formula C29H27ClFN7O3 and a molecular weight of 576.03 g/mol. Its IUPAC name is 6-chloro-3-[[(1R)-1-[3-cyano-2-[(2R)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-chloro-3-[[(1R)-1-[3-cyano-2-[(2R)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid
• PubChem CID: 170971614
• Molecular Formula: C29H27ClFN7O3
• Molecular Weight: 576.03 g/mol
• Exact Mass: 575.18
• IUPAC Name: 6-chloro-3-[[(1R)-1-[3-cyano-2-[(2R)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid
• SMILES: Cc1cc([C@@H](C)Nc2ccc(Cl)nc2C(=O)O)c2nc(N3CCN(c4ccc(F)cc4)C[C@H]3C)c(C#N)c(=O)n2c1
• InChI: InChI=1S/C29H27ClFN7O3/c1-16-12-21(18(3)33-23-8-9-24(30)34-25(23)29(40)41)26-35-27(22(13-32)28(39)38(26)14-16)37-11-10-36(15-17(37)2)20-6-4-19(31)5-7-20/h4-9,12,14,17-18,33H,10-11,15H2,1-3H3,(H,40,41)/t17-,18-/m1/s1
• InChIKey: LPAKPWWFXLONOM-QZTJIDSGSA-N
• XLogP: 4.65
• TPSA: 126.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.03
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[[(1R)-1-[3-cyano-2-[(2R)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid?

The IUPAC name of 6-chloro-3-[[(1R)-1-[3-cyano-2-[(2R)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid (CID 170971614) is 6-chloro-3-[[(1R)-1-[3-cyano-2-[(2R)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid.

What is the SMILES notation for 6-chloro-3-[[(1R)-1-[3-cyano-2-[(2R)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid?

The canonical SMILES for 6-chloro-3-[[(1R)-1-[3-cyano-2-[(2R)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid is Cc1cc([C@@H](C)Nc2ccc(Cl)nc2C(=O)O)c2nc(N3CCN(c4ccc(F)cc4)C[C@H]3C)c(C#N)c(=O)n2c1.

What is the InChIKey of 6-chloro-3-[[(1R)-1-[3-cyano-2-[(2R)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid?

The InChIKey is LPAKPWWFXLONOM-QZTJIDSGSA-N. The full InChI is InChI=1S/C29H27ClFN7O3/c1-16-12-21(18(3)33-23-8-9-24(30)34-25(23)29(40)41)26-35-27(22(13-32)28(39)38(26)14-16)37-11-10-36(15-17(37)2)20-6-4-19(31)5-7-20/h4-9,12,14,17-18,33H,10-11,15H2,1-3H3,(H,40,41)/t17-,18-/m1/s1.

What are the key properties of 6-chloro-3-[[(1R)-1-[3-cyano-2-[(2R)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid?

6-chloro-3-[[(1R)-1-[3-cyano-2-[(2R)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid has a molecular weight of 576.03 g/mol, XLogP of 4.65, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[[(1R)-1-[3-cyano-2-[(2R)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 170971614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).