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

C24H27Cl2N5O3 — CID 170173931

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

6-chloro-3-[[(1R)-1-[7-chloro-2-(4,4-dimethylpiperidin-1-yl)-3-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid (PubChem CID 170173931) has the molecular formula C24H27Cl2N5O3 and a molecular weight of 504.42 g/mol. Its IUPAC name is 6-chloro-3-[[(1R)-1-[7-chloro-2-(4,4-dimethylpiperidin-1-yl)-3-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-chloro-3-[[(1R)-1-[7-chloro-2-(4,4-dimethylpiperidin-1-yl)-3-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid
• PubChem CID: 170173931
• Molecular Formula: C24H27Cl2N5O3
• Molecular Weight: 504.42 g/mol
• Exact Mass: 503.15
• IUPAC Name: 6-chloro-3-[[(1R)-1-[7-chloro-2-(4,4-dimethylpiperidin-1-yl)-3-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid
• SMILES: Cc1c(N2CCC(C)(C)CC2)nc2c([C@@H](C)Nc3ccc(Cl)nc3C(=O)O)cc(Cl)cn2c1=O
• InChI: InChI=1S/C24H27Cl2N5O3/c1-13-20(30-9-7-24(3,4)8-10-30)29-21-16(11-15(25)12-31(21)22(13)32)14(2)27-17-5-6-18(26)28-19(17)23(33)34/h5-6,11-12,14,27H,7-10H2,1-4H3,(H,33,34)/t14-/m1/s1
• InChIKey: IWJCULYSCKUGQL-CQSZACIVSA-N
• XLogP: 5.20
• TPSA: 99.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.42
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[7-chloro-2-(4,4-dimethylpiperidin-1-yl)-3-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid?

The IUPAC name of 6-chloro-3-[[(1R)-1-[7-chloro-2-(4,4-dimethylpiperidin-1-yl)-3-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid (CID 170173931) is 6-chloro-3-[[(1R)-1-[7-chloro-2-(4,4-dimethylpiperidin-1-yl)-3-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-[7-chloro-2-(4,4-dimethylpiperidin-1-yl)-3-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid?

The canonical SMILES for 6-chloro-3-[[(1R)-1-[7-chloro-2-(4,4-dimethylpiperidin-1-yl)-3-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid is Cc1c(N2CCC(C)(C)CC2)nc2c([C@@H](C)Nc3ccc(Cl)nc3C(=O)O)cc(Cl)cn2c1=O.

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

The InChIKey is IWJCULYSCKUGQL-CQSZACIVSA-N. The full InChI is InChI=1S/C24H27Cl2N5O3/c1-13-20(30-9-7-24(3,4)8-10-30)29-21-16(11-15(25)12-31(21)22(13)32)14(2)27-17-5-6-18(26)28-19(17)23(33)34/h5-6,11-12,14,27H,7-10H2,1-4H3,(H,33,34)/t14-/m1/s1.

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

6-chloro-3-[[(1R)-1-[7-chloro-2-(4,4-dimethylpiperidin-1-yl)-3-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid has a molecular weight of 504.42 g/mol, XLogP of 5.20, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[[(1R)-1-[7-chloro-2-(4,4-dimethylpiperidin-1-yl)-3-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 170173931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).