6-chloro-3-[[(1R)-1-[3,6-dimethyl-4-oxo-2-(4-pyrimidin-2-ylphenyl)quinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid

C28H23ClN6O3 — CID 176865061

About 6-chloro-3-[[(1R)-1-[3,6-dimethyl-4-oxo-2-(4-pyrimidin-2-ylphenyl)quinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid

6-chloro-3-[[(1R)-1-[3,6-dimethyl-4-oxo-2-(4-pyrimidin-2-ylphenyl)quinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid (PubChem CID 176865061) has the molecular formula C28H23ClN6O3 and a molecular weight of 526.98 g/mol. Its IUPAC name is 6-chloro-3-[[(1R)-1-[3,6-dimethyl-4-oxo-2-(4-pyrimidin-2-ylphenyl)quinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-chloro-3-[[(1R)-1-[3,6-dimethyl-4-oxo-2-(4-pyrimidin-2-ylphenyl)quinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
• PubChem CID: 176865061
• Molecular Formula: C28H23ClN6O3
• Molecular Weight: 526.98 g/mol
• Exact Mass: 526.15
• IUPAC Name: 6-chloro-3-[[(1R)-1-[3,6-dimethyl-4-oxo-2-(4-pyrimidin-2-ylphenyl)quinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
• SMILES: Cc1cc([C@@H](C)Nc2ccc(Cl)nc2C(=O)O)c2nc(-c3ccc(-c4ncccn4)cc3)n(C)c(=O)c2c1
• InChI: InChI=1S/C28H23ClN6O3/c1-15-13-19(16(2)32-21-9-10-22(29)33-24(21)28(37)38)23-20(14-15)27(36)35(3)26(34-23)18-7-5-17(6-8-18)25-30-11-4-12-31-25/h4-14,16,32H,1-3H3,(H,37,38)/t16-/m1/s1
• InChIKey: NSQWWNPRWYFVLF-MRXNPFEDSA-N
• XLogP: 5.29
• TPSA: 122.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.98
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[3,6-dimethyl-4-oxo-2-(4-pyrimidin-2-ylphenyl)quinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid?

The IUPAC name of 6-chloro-3-[[(1R)-1-[3,6-dimethyl-4-oxo-2-(4-pyrimidin-2-ylphenyl)quinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid (CID 176865061) is 6-chloro-3-[[(1R)-1-[3,6-dimethyl-4-oxo-2-(4-pyrimidin-2-ylphenyl)quinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid.

What is the SMILES notation for 6-chloro-3-[[(1R)-1-[3,6-dimethyl-4-oxo-2-(4-pyrimidin-2-ylphenyl)quinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid?

The canonical SMILES for 6-chloro-3-[[(1R)-1-[3,6-dimethyl-4-oxo-2-(4-pyrimidin-2-ylphenyl)quinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid is Cc1cc([C@@H](C)Nc2ccc(Cl)nc2C(=O)O)c2nc(-c3ccc(-c4ncccn4)cc3)n(C)c(=O)c2c1.

What is the InChIKey of 6-chloro-3-[[(1R)-1-[3,6-dimethyl-4-oxo-2-(4-pyrimidin-2-ylphenyl)quinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid?

The InChIKey is NSQWWNPRWYFVLF-MRXNPFEDSA-N. The full InChI is InChI=1S/C28H23ClN6O3/c1-15-13-19(16(2)32-21-9-10-22(29)33-24(21)28(37)38)23-20(14-15)27(36)35(3)26(34-23)18-7-5-17(6-8-18)25-30-11-4-12-31-25/h4-14,16,32H,1-3H3,(H,37,38)/t16-/m1/s1.

What are the key properties of 6-chloro-3-[[(1R)-1-[3,6-dimethyl-4-oxo-2-(4-pyrimidin-2-ylphenyl)quinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid?

6-chloro-3-[[(1R)-1-[3,6-dimethyl-4-oxo-2-(4-pyrimidin-2-ylphenyl)quinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid has a molecular weight of 526.98 g/mol, XLogP of 5.29, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[[(1R)-1-[3,6-dimethyl-4-oxo-2-(4-pyrimidin-2-ylphenyl)quinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 176865061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).