6-chloro-3-[[(1R)-1-[6-fluoro-3-methyl-2-[4-(5-methylpyrimidin-2-yl)-1-bicyclo[2.2.2]octanyl]-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid

C30H30ClFN6O3 — CID 176864602

About 6-chloro-3-[[(1R)-1-[6-fluoro-3-methyl-2-[4-(5-methylpyrimidin-2-yl)-1-bicyclo[2.2.2]octanyl]-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid

6-chloro-3-[[(1R)-1-[6-fluoro-3-methyl-2-[4-(5-methylpyrimidin-2-yl)-1-bicyclo[2.2.2]octanyl]-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid (PubChem CID 176864602) has the molecular formula C30H30ClFN6O3 and a molecular weight of 577.06 g/mol. Its IUPAC name is 6-chloro-3-[[(1R)-1-[6-fluoro-3-methyl-2-[4-(5-methylpyrimidin-2-yl)-1-bicyclo[2.2.2]octanyl]-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-chloro-3-[[(1R)-1-[6-fluoro-3-methyl-2-[4-(5-methylpyrimidin-2-yl)-1-bicyclo[2.2.2]octanyl]-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
• PubChem CID: 176864602
• Molecular Formula: C30H30ClFN6O3
• Molecular Weight: 577.06 g/mol
• Exact Mass: 576.21
• IUPAC Name: 6-chloro-3-[[(1R)-1-[6-fluoro-3-methyl-2-[4-(5-methylpyrimidin-2-yl)-1-bicyclo[2.2.2]octanyl]-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
• SMILES: Cc1cnc(C23CCC(c4nc5c([C@@H](C)Nc6ccc(Cl)nc6C(=O)O)cc(F)cc5c(=O)n4C)(CC2)CC3)nc1
• InChI: InChI=1S/C30H30ClFN6O3/c1-16-14-33-27(34-15-16)29-6-9-30(10-7-29,11-8-29)28-37-23-19(12-18(32)13-20(23)25(39)38(28)3)17(2)35-21-4-5-22(31)36-24(21)26(40)41/h4-5,12-15,17,35H,6-11H2,1-3H3,(H,40,41)/t17-,29?,30?/m1/s1
• InChIKey: SWKGBRPZRHZGKL-CSPKDRTASA-N
• XLogP: 5.63
• TPSA: 122.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.06
LogP ≤ 5	5.63
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-[6-fluoro-3-methyl-2-[4-(5-methylpyrimidin-2-yl)-1-bicyclo[2.2.2]octanyl]-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid?

The IUPAC name of 6-chloro-3-[[(1R)-1-[6-fluoro-3-methyl-2-[4-(5-methylpyrimidin-2-yl)-1-bicyclo[2.2.2]octanyl]-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid (CID 176864602) is 6-chloro-3-[[(1R)-1-[6-fluoro-3-methyl-2-[4-(5-methylpyrimidin-2-yl)-1-bicyclo[2.2.2]octanyl]-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid.

What is the SMILES notation for 6-chloro-3-[[(1R)-1-[6-fluoro-3-methyl-2-[4-(5-methylpyrimidin-2-yl)-1-bicyclo[2.2.2]octanyl]-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid?

The canonical SMILES for 6-chloro-3-[[(1R)-1-[6-fluoro-3-methyl-2-[4-(5-methylpyrimidin-2-yl)-1-bicyclo[2.2.2]octanyl]-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid is Cc1cnc(C23CCC(c4nc5c([C@@H](C)Nc6ccc(Cl)nc6C(=O)O)cc(F)cc5c(=O)n4C)(CC2)CC3)nc1.

What is the InChIKey of 6-chloro-3-[[(1R)-1-[6-fluoro-3-methyl-2-[4-(5-methylpyrimidin-2-yl)-1-bicyclo[2.2.2]octanyl]-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid?

The InChIKey is SWKGBRPZRHZGKL-CSPKDRTASA-N. The full InChI is InChI=1S/C30H30ClFN6O3/c1-16-14-33-27(34-15-16)29-6-9-30(10-7-29,11-8-29)28-37-23-19(12-18(32)13-20(23)25(39)38(28)3)17(2)35-21-4-5-22(31)36-24(21)26(40)41/h4-5,12-15,17,35H,6-11H2,1-3H3,(H,40,41)/t17-,29?,30?/m1/s1.

What are the key properties of 6-chloro-3-[[(1R)-1-[6-fluoro-3-methyl-2-[4-(5-methylpyrimidin-2-yl)-1-bicyclo[2.2.2]octanyl]-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid?

6-chloro-3-[[(1R)-1-[6-fluoro-3-methyl-2-[4-(5-methylpyrimidin-2-yl)-1-bicyclo[2.2.2]octanyl]-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid has a molecular weight of 577.06 g/mol, XLogP of 5.63, 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-[6-fluoro-3-methyl-2-[4-(5-methylpyrimidin-2-yl)-1-bicyclo[2.2.2]octanyl]-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 176864602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).