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

C24H17Cl2N5O3 — CID 176864731

About 6-chloro-3-[[(1R)-1-[7-chloro-2-(4-cyanophenyl)-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-cyanophenyl)-3-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid (PubChem CID 176864731) has the molecular formula C24H17Cl2N5O3 and a molecular weight of 494.34 g/mol. Its IUPAC name is 6-chloro-3-[[(1R)-1-[7-chloro-2-(4-cyanophenyl)-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-cyanophenyl)-3-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid
• PubChem CID: 176864731
• Molecular Formula: C24H17Cl2N5O3
• Molecular Weight: 494.34 g/mol
• Exact Mass: 493.07
• IUPAC Name: 6-chloro-3-[[(1R)-1-[7-chloro-2-(4-cyanophenyl)-3-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid
• SMILES: Cc1c(-c2ccc(C#N)cc2)nc2c([C@@H](C)Nc3ccc(Cl)nc3C(=O)O)cc(Cl)cn2c1=O
• InChI: InChI=1S/C24H17Cl2N5O3/c1-12-20(15-5-3-14(10-27)4-6-15)30-22-17(9-16(25)11-31(22)23(12)32)13(2)28-18-7-8-19(26)29-21(18)24(33)34/h3-9,11,13,28H,1-2H3,(H,33,34)/t13-/m1/s1
• InChIKey: HMCSMAMTTADUJB-CYBMUJFWSA-N
• XLogP: 5.11
• TPSA: 120.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.34
LogP ≤ 5	5.11
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-cyanophenyl)-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-cyanophenyl)-3-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid (CID 176864731) is 6-chloro-3-[[(1R)-1-[7-chloro-2-(4-cyanophenyl)-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-cyanophenyl)-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-cyanophenyl)-3-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid is Cc1c(-c2ccc(C#N)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-cyanophenyl)-3-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid?

The InChIKey is HMCSMAMTTADUJB-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H17Cl2N5O3/c1-12-20(15-5-3-14(10-27)4-6-15)30-22-17(9-16(25)11-31(22)23(12)32)13(2)28-18-7-8-19(26)29-21(18)24(33)34/h3-9,11,13,28H,1-2H3,(H,33,34)/t13-/m1/s1.

What are the key properties of 6-chloro-3-[[(1R)-1-[7-chloro-2-(4-cyanophenyl)-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-cyanophenyl)-3-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid has a molecular weight of 494.34 g/mol, XLogP of 5.11, 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-cyanophenyl)-3-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 176864731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).