6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-[4-(4-methylpyrimidin-2-yl)phenyl]-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid

C29H25ClN6O3 — CID 176864792

About 6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-[4-(4-methylpyrimidin-2-yl)phenyl]-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid

6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-[4-(4-methylpyrimidin-2-yl)phenyl]-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid (PubChem CID 176864792) has the molecular formula C29H25ClN6O3 and a molecular weight of 541.01 g/mol. Its IUPAC name is 6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-[4-(4-methylpyrimidin-2-yl)phenyl]-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-[4-(4-methylpyrimidin-2-yl)phenyl]-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
• PubChem CID: 176864792
• Molecular Formula: C29H25ClN6O3
• Molecular Weight: 541.01 g/mol
• Exact Mass: 540.17
• IUPAC Name: 6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-[4-(4-methylpyrimidin-2-yl)phenyl]-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
• SMILES: Cc1cc([C@@H](C)Nc2ccc(Cl)nc2C(=O)O)c2nc(-c3ccc(-c4nccc(C)n4)cc3)n(C)c(=O)c2c1
• InChI: InChI=1S/C29H25ClN6O3/c1-15-13-20(17(3)33-22-9-10-23(30)34-25(22)29(38)39)24-21(14-15)28(37)36(4)27(35-24)19-7-5-18(6-8-19)26-31-12-11-16(2)32-26/h5-14,17,33H,1-4H3,(H,38,39)/t17-/m1/s1
• InChIKey: AQARHUYANJEFGW-QGZVFWFLSA-N
• XLogP: 5.59
• TPSA: 122.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.01
LogP ≤ 5	5.59
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-2-[4-(4-methylpyrimidin-2-yl)phenyl]-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid?

The IUPAC name of 6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-[4-(4-methylpyrimidin-2-yl)phenyl]-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid (CID 176864792) is 6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-[4-(4-methylpyrimidin-2-yl)phenyl]-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid.

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

The canonical SMILES for 6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-[4-(4-methylpyrimidin-2-yl)phenyl]-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid is Cc1cc([C@@H](C)Nc2ccc(Cl)nc2C(=O)O)c2nc(-c3ccc(-c4nccc(C)n4)cc3)n(C)c(=O)c2c1.

What is the InChIKey of 6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-[4-(4-methylpyrimidin-2-yl)phenyl]-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid?

The InChIKey is AQARHUYANJEFGW-QGZVFWFLSA-N. The full InChI is InChI=1S/C29H25ClN6O3/c1-15-13-20(17(3)33-22-9-10-23(30)34-25(22)29(38)39)24-21(14-15)28(37)36(4)27(35-24)19-7-5-18(6-8-19)26-31-12-11-16(2)32-26/h5-14,17,33H,1-4H3,(H,38,39)/t17-/m1/s1.

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

6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-[4-(4-methylpyrimidin-2-yl)phenyl]-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid has a molecular weight of 541.01 g/mol, XLogP of 5.59, 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-2-[4-(4-methylpyrimidin-2-yl)phenyl]-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 176864792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).