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

C28H26ClN5O3 — CID 170173888

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

6-chloro-3-[[(1R)-1-[3-cyclopropyl-2-(1,3-dihydroisoindol-2-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid (PubChem CID 170173888) has the molecular formula C28H26ClN5O3 and a molecular weight of 516.00 g/mol. Its IUPAC name is 6-chloro-3-[[(1R)-1-[3-cyclopropyl-2-(1,3-dihydroisoindol-2-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-cyclopropyl-2-(1,3-dihydroisoindol-2-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid
• PubChem CID: 170173888
• Molecular Formula: C28H26ClN5O3
• Molecular Weight: 516.00 g/mol
• Exact Mass: 515.17
• IUPAC Name: 6-chloro-3-[[(1R)-1-[3-cyclopropyl-2-(1,3-dihydroisoindol-2-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(N3Cc4ccccc4C3)c(C3CC3)c(=O)n2c1
• InChI: InChI=1S/C28H26ClN5O3/c1-15-11-20(16(2)30-21-9-10-22(29)31-24(21)28(36)37)25-32-26(23(17-7-8-17)27(35)34(25)12-15)33-13-18-5-3-4-6-19(18)14-33/h3-6,9-12,16-17,30H,7-8,13-14H2,1-2H3,(H,36,37)/t16-/m1/s1
• InChIKey: IMPMVEQTCBQPDJ-MRXNPFEDSA-N
• XLogP: 5.32
• TPSA: 99.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.00
LogP ≤ 5	5.32
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-[3-cyclopropyl-2-(1,3-dihydroisoindol-2-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-cyclopropyl-2-(1,3-dihydroisoindol-2-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid (CID 170173888) is 6-chloro-3-[[(1R)-1-[3-cyclopropyl-2-(1,3-dihydroisoindol-2-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-cyclopropyl-2-(1,3-dihydroisoindol-2-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-cyclopropyl-2-(1,3-dihydroisoindol-2-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(N3Cc4ccccc4C3)c(C3CC3)c(=O)n2c1.

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

The InChIKey is IMPMVEQTCBQPDJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C28H26ClN5O3/c1-15-11-20(16(2)30-21-9-10-22(29)31-24(21)28(36)37)25-32-26(23(17-7-8-17)27(35)34(25)12-15)33-13-18-5-3-4-6-19(18)14-33/h3-6,9-12,16-17,30H,7-8,13-14H2,1-2H3,(H,36,37)/t16-/m1/s1.

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

6-chloro-3-[[(1R)-1-[3-cyclopropyl-2-(1,3-dihydroisoindol-2-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid has a molecular weight of 516.00 g/mol, XLogP of 5.32, 6 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-[3-cyclopropyl-2-(1,3-dihydroisoindol-2-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 170173888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).