6-chloro-3-[[(1R)-1-[3-ethyl-2-(5-fluoro-1,3-dihydroisoindol-2-yl)-6-methyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid

C27H25ClFN5O3 — CID 170174068

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

6-chloro-3-[[(1R)-1-[3-ethyl-2-(5-fluoro-1,3-dihydroisoindol-2-yl)-6-methyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid (PubChem CID 170174068) has the molecular formula C27H25ClFN5O3 and a molecular weight of 521.98 g/mol. Its IUPAC name is 6-chloro-3-[[(1R)-1-[3-ethyl-2-(5-fluoro-1,3-dihydroisoindol-2-yl)-6-methyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-chloro-3-[[(1R)-1-[3-ethyl-2-(5-fluoro-1,3-dihydroisoindol-2-yl)-6-methyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
• PubChem CID: 170174068
• Molecular Formula: C27H25ClFN5O3
• Molecular Weight: 521.98 g/mol
• Exact Mass: 521.16
• IUPAC Name: 6-chloro-3-[[(1R)-1-[3-ethyl-2-(5-fluoro-1,3-dihydroisoindol-2-yl)-6-methyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
• SMILES: CCn1c(N2Cc3ccc(F)cc3C2)nc2c([C@@H](C)Nc3ccc(Cl)nc3C(=O)O)cc(C)cc2c1=O
• InChI: InChI=1S/C27H25ClFN5O3/c1-4-34-25(35)20-10-14(2)9-19(15(3)30-21-7-8-22(28)31-24(21)26(36)37)23(20)32-27(34)33-12-16-5-6-18(29)11-17(16)13-33/h5-11,15,30H,4,12-13H2,1-3H3,(H,36,37)/t15-/m1/s1
• InChIKey: APZHWTMSSNMRKD-OAHLLOKOSA-N
• XLogP: 5.30
• TPSA: 100.35 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	521.98
LogP ≤ 5	5.30
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-ethyl-2-(5-fluoro-1,3-dihydroisoindol-2-yl)-6-methyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid?

The IUPAC name of 6-chloro-3-[[(1R)-1-[3-ethyl-2-(5-fluoro-1,3-dihydroisoindol-2-yl)-6-methyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid (CID 170174068) is 6-chloro-3-[[(1R)-1-[3-ethyl-2-(5-fluoro-1,3-dihydroisoindol-2-yl)-6-methyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid.

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

The canonical SMILES for 6-chloro-3-[[(1R)-1-[3-ethyl-2-(5-fluoro-1,3-dihydroisoindol-2-yl)-6-methyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid is CCn1c(N2Cc3ccc(F)cc3C2)nc2c([C@@H](C)Nc3ccc(Cl)nc3C(=O)O)cc(C)cc2c1=O.

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

The InChIKey is APZHWTMSSNMRKD-OAHLLOKOSA-N. The full InChI is InChI=1S/C27H25ClFN5O3/c1-4-34-25(35)20-10-14(2)9-19(15(3)30-21-7-8-22(28)31-24(21)26(36)37)23(20)32-27(34)33-12-16-5-6-18(29)11-17(16)13-33/h5-11,15,30H,4,12-13H2,1-3H3,(H,36,37)/t15-/m1/s1.

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

6-chloro-3-[[(1R)-1-[3-ethyl-2-(5-fluoro-1,3-dihydroisoindol-2-yl)-6-methyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid has a molecular weight of 521.98 g/mol, XLogP of 5.30, 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-ethyl-2-(5-fluoro-1,3-dihydroisoindol-2-yl)-6-methyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 170174068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).