N-[3-[2-[(4-aminocyclohexyl)amino]quinazolin-6-yl]-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide

C26H25ClF2N6O3S — CID 169156229

About N-[3-[2-[(4-aminocyclohexyl)amino]quinazolin-6-yl]-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide

N-[3-[2-[(4-aminocyclohexyl)amino]quinazolin-6-yl]-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide (PubChem CID 169156229) has the molecular formula C26H25ClF2N6O3S and a molecular weight of 575.04 g/mol. Its IUPAC name is N-[3-[2-[(4-aminocyclohexyl)amino]quinazolin-6-yl]-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[2-[(4-aminocyclohexyl)amino]quinazolin-6-yl]-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide
• PubChem CID: 169156229
• Molecular Formula: C26H25ClF2N6O3S
• Molecular Weight: 575.04 g/mol
• Exact Mass: 574.14
• IUPAC Name: N-[3-[2-[(4-aminocyclohexyl)amino]quinazolin-6-yl]-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide
• SMILES: COc1ncc(Cl)cc1S(=O)(=O)Nc1ccc(F)c(-c2ccc3nc(NC4CCC(N)CC4)ncc3c2)c1F
• InChI: InChI=1S/C26H25ClF2N6O3S/c1-38-25-22(11-16(27)13-31-25)39(36,37)35-21-9-7-19(28)23(24(21)29)14-2-8-20-15(10-14)12-32-26(34-20)33-18-5-3-17(30)4-6-18/h2,7-13,17-18,35H,3-6,30H2,1H3,(H,32,33,34)
• InChIKey: FJBIIWLVUDBFND-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 132.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.04
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(4-aminocyclohexyl)amino]quinazolin-6-yl]-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide?

The IUPAC name of N-[3-[2-[(4-aminocyclohexyl)amino]quinazolin-6-yl]-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide (CID 169156229) is N-[3-[2-[(4-aminocyclohexyl)amino]quinazolin-6-yl]-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide.

What is the SMILES notation for N-[3-[2-[(4-aminocyclohexyl)amino]quinazolin-6-yl]-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide?

The canonical SMILES for N-[3-[2-[(4-aminocyclohexyl)amino]quinazolin-6-yl]-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide is COc1ncc(Cl)cc1S(=O)(=O)Nc1ccc(F)c(-c2ccc3nc(NC4CCC(N)CC4)ncc3c2)c1F.

What is the InChIKey of N-[3-[2-[(4-aminocyclohexyl)amino]quinazolin-6-yl]-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide?

The InChIKey is FJBIIWLVUDBFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF2N6O3S/c1-38-25-22(11-16(27)13-31-25)39(36,37)35-21-9-7-19(28)23(24(21)29)14-2-8-20-15(10-14)12-32-26(34-20)33-18-5-3-17(30)4-6-18/h2,7-13,17-18,35H,3-6,30H2,1H3,(H,32,33,34).

What are the key properties of N-[3-[2-[(4-aminocyclohexyl)amino]quinazolin-6-yl]-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide?

N-[3-[2-[(4-aminocyclohexyl)amino]quinazolin-6-yl]-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide has a molecular weight of 575.04 g/mol, XLogP of 5.11, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[(4-aminocyclohexyl)amino]quinazolin-6-yl]-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide is sourced from PubChem (CID 169156229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).