6-chloro-3-[[(1R)-1-[2-[1-(cyclopropanecarbonyl)piperidin-4-yl]-6-fluoro-3-methyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid

C26H27ClFN5O4 — CID 176865034

About 6-chloro-3-[[(1R)-1-[2-[1-(cyclopropanecarbonyl)piperidin-4-yl]-6-fluoro-3-methyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid

6-chloro-3-[[(1R)-1-[2-[1-(cyclopropanecarbonyl)piperidin-4-yl]-6-fluoro-3-methyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid (PubChem CID 176865034) has the molecular formula C26H27ClFN5O4 and a molecular weight of 527.98 g/mol. Its IUPAC name is 6-chloro-3-[[(1R)-1-[2-[1-(cyclopropanecarbonyl)piperidin-4-yl]-6-fluoro-3-methyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-chloro-3-[[(1R)-1-[2-[1-(cyclopropanecarbonyl)piperidin-4-yl]-6-fluoro-3-methyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
• PubChem CID: 176865034
• Molecular Formula: C26H27ClFN5O4
• Molecular Weight: 527.98 g/mol
• Exact Mass: 527.17
• IUPAC Name: 6-chloro-3-[[(1R)-1-[2-[1-(cyclopropanecarbonyl)piperidin-4-yl]-6-fluoro-3-methyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
• SMILES: C[C@@H](Nc1ccc(Cl)nc1C(=O)O)c1cc(F)cc2c(=O)n(C)c(C3CCN(C(=O)C4CC4)CC3)nc12
• InChI: InChI=1S/C26H27ClFN5O4/c1-13(29-19-5-6-20(27)30-22(19)26(36)37)17-11-16(28)12-18-21(17)31-23(32(2)25(18)35)14-7-9-33(10-8-14)24(34)15-3-4-15/h5-6,11-15,29H,3-4,7-10H2,1-2H3,(H,36,37)/t13-/m1/s1
• InChIKey: ZMHSGHHOILVXOL-CYBMUJFWSA-N
• XLogP: 4.11
• TPSA: 117.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.98
LogP ≤ 5	4.11
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-[2-[1-(cyclopropanecarbonyl)piperidin-4-yl]-6-fluoro-3-methyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid?

The IUPAC name of 6-chloro-3-[[(1R)-1-[2-[1-(cyclopropanecarbonyl)piperidin-4-yl]-6-fluoro-3-methyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid (CID 176865034) is 6-chloro-3-[[(1R)-1-[2-[1-(cyclopropanecarbonyl)piperidin-4-yl]-6-fluoro-3-methyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid.

What is the SMILES notation for 6-chloro-3-[[(1R)-1-[2-[1-(cyclopropanecarbonyl)piperidin-4-yl]-6-fluoro-3-methyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid?

The canonical SMILES for 6-chloro-3-[[(1R)-1-[2-[1-(cyclopropanecarbonyl)piperidin-4-yl]-6-fluoro-3-methyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid is C[C@@H](Nc1ccc(Cl)nc1C(=O)O)c1cc(F)cc2c(=O)n(C)c(C3CCN(C(=O)C4CC4)CC3)nc12.

What is the InChIKey of 6-chloro-3-[[(1R)-1-[2-[1-(cyclopropanecarbonyl)piperidin-4-yl]-6-fluoro-3-methyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid?

The InChIKey is ZMHSGHHOILVXOL-CYBMUJFWSA-N. The full InChI is InChI=1S/C26H27ClFN5O4/c1-13(29-19-5-6-20(27)30-22(19)26(36)37)17-11-16(28)12-18-21(17)31-23(32(2)25(18)35)14-7-9-33(10-8-14)24(34)15-3-4-15/h5-6,11-15,29H,3-4,7-10H2,1-2H3,(H,36,37)/t13-/m1/s1.

What are the key properties of 6-chloro-3-[[(1R)-1-[2-[1-(cyclopropanecarbonyl)piperidin-4-yl]-6-fluoro-3-methyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid?

6-chloro-3-[[(1R)-1-[2-[1-(cyclopropanecarbonyl)piperidin-4-yl]-6-fluoro-3-methyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid has a molecular weight of 527.98 g/mol, XLogP of 4.11, 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-[2-[1-(cyclopropanecarbonyl)piperidin-4-yl]-6-fluoro-3-methyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 176865034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).