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

C26H22Cl2FN5O3 — CID 170173742

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

6-chloro-3-[[(1R)-1-[6-chloro-3-ethyl-2-(5-fluoro-1,3-dihydroisoindol-2-yl)-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid (PubChem CID 170173742) has the molecular formula C26H22Cl2FN5O3 and a molecular weight of 542.40 g/mol. Its IUPAC name is 6-chloro-3-[[(1R)-1-[6-chloro-3-ethyl-2-(5-fluoro-1,3-dihydroisoindol-2-yl)-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-chloro-3-[[(1R)-1-[6-chloro-3-ethyl-2-(5-fluoro-1,3-dihydroisoindol-2-yl)-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
• PubChem CID: 170173742
• Molecular Formula: C26H22Cl2FN5O3
• Molecular Weight: 542.40 g/mol
• Exact Mass: 541.11
• IUPAC Name: 6-chloro-3-[[(1R)-1-[6-chloro-3-ethyl-2-(5-fluoro-1,3-dihydroisoindol-2-yl)-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(Cl)cc2c1=O
• InChI: InChI=1S/C26H22Cl2FN5O3/c1-3-34-24(35)19-10-16(27)9-18(13(2)30-20-6-7-21(28)31-23(20)25(36)37)22(19)32-26(34)33-11-14-4-5-17(29)8-15(14)12-33/h4-10,13,30H,3,11-12H2,1-2H3,(H,36,37)/t13-/m1/s1
• InChIKey: TWSFDHUMXAACKY-CYBMUJFWSA-N
• XLogP: 5.65
• 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	542.40
LogP ≤ 5	5.65
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-[6-chloro-3-ethyl-2-(5-fluoro-1,3-dihydroisoindol-2-yl)-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid?

The IUPAC name of 6-chloro-3-[[(1R)-1-[6-chloro-3-ethyl-2-(5-fluoro-1,3-dihydroisoindol-2-yl)-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid (CID 170173742) is 6-chloro-3-[[(1R)-1-[6-chloro-3-ethyl-2-(5-fluoro-1,3-dihydroisoindol-2-yl)-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid.

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

The canonical SMILES for 6-chloro-3-[[(1R)-1-[6-chloro-3-ethyl-2-(5-fluoro-1,3-dihydroisoindol-2-yl)-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(Cl)cc2c1=O.

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

The InChIKey is TWSFDHUMXAACKY-CYBMUJFWSA-N. The full InChI is InChI=1S/C26H22Cl2FN5O3/c1-3-34-24(35)19-10-16(27)9-18(13(2)30-20-6-7-21(28)31-23(20)25(36)37)22(19)32-26(34)33-11-14-4-5-17(29)8-15(14)12-33/h4-10,13,30H,3,11-12H2,1-2H3,(H,36,37)/t13-/m1/s1.

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

6-chloro-3-[[(1R)-1-[6-chloro-3-ethyl-2-(5-fluoro-1,3-dihydroisoindol-2-yl)-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid has a molecular weight of 542.40 g/mol, XLogP of 5.65, 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-[6-chloro-3-ethyl-2-(5-fluoro-1,3-dihydroisoindol-2-yl)-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 170173742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).