N-[5-(6-azaspiro[2.5]octan-6-yl)-4-[[2-(4,4-difluoropiperidin-1-yl)-6-methyl-4-pyridinyl]amino]quinazolin-7-yl]-2-hydroxyethanesulfonamide

C28H35F2N7O3S — CID 155781558

About N-[5-(6-azaspiro[2.5]octan-6-yl)-4-[[2-(4,4-difluoropiperidin-1-yl)-6-methyl-4-pyridinyl]amino]quinazolin-7-yl]-2-hydroxyethanesulfonamide

N-[5-(6-azaspiro[2.5]octan-6-yl)-4-[[2-(4,4-difluoropiperidin-1-yl)-6-methyl-4-pyridinyl]amino]quinazolin-7-yl]-2-hydroxyethanesulfonamide (PubChem CID 155781558) has the molecular formula C28H35F2N7O3S and a molecular weight of 587.70 g/mol. Its IUPAC name is N-[5-(6-azaspiro[2.5]octan-6-yl)-4-[[2-(4,4-difluoropiperidin-1-yl)-6-methyl-4-pyridinyl]amino]quinazolin-7-yl]-2-hydroxyethanesulfonamide.

Molecular Properties

• Compound Name: N-[5-(6-azaspiro[2.5]octan-6-yl)-4-[[2-(4,4-difluoropiperidin-1-yl)-6-methyl-4-pyridinyl]amino]quinazolin-7-yl]-2-hydroxyethanesulfonamide
• PubChem CID: 155781558
• Molecular Formula: C28H35F2N7O3S
• Molecular Weight: 587.70 g/mol
• Exact Mass: 587.25
• IUPAC Name: N-[5-(6-azaspiro[2.5]octan-6-yl)-4-[[2-(4,4-difluoropiperidin-1-yl)-6-methyl-4-pyridinyl]amino]quinazolin-7-yl]-2-hydroxyethanesulfonamide
• SMILES: Cc1cc(Nc2ncnc3cc(NS(=O)(=O)CCO)cc(N4CCC5(CC4)CC5)c23)cc(N2CCC(F)(F)CC2)n1
• InChI: InChI=1S/C28H35F2N7O3S/c1-19-14-20(17-24(33-19)37-10-6-28(29,30)7-11-37)34-26-25-22(31-18-32-26)15-21(35-41(39,40)13-12-38)16-23(25)36-8-4-27(2-3-27)5-9-36/h14-18,35,38H,2-13H2,1H3,(H,31,32,33,34)
• InChIKey: NIFSUIRKHQCFGY-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 123.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.70
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[5-(6-azaspiro[2.5]octan-6-yl)-4-[[2-(4,4-difluoropiperidin-1-yl)-6-methyl-4-pyridinyl]amino]quinazolin-7-yl]-2-hydroxyethanesulfonamide?

The IUPAC name of N-[5-(6-azaspiro[2.5]octan-6-yl)-4-[[2-(4,4-difluoropiperidin-1-yl)-6-methyl-4-pyridinyl]amino]quinazolin-7-yl]-2-hydroxyethanesulfonamide (CID 155781558) is N-[5-(6-azaspiro[2.5]octan-6-yl)-4-[[2-(4,4-difluoropiperidin-1-yl)-6-methyl-4-pyridinyl]amino]quinazolin-7-yl]-2-hydroxyethanesulfonamide.

What is the SMILES notation for N-[5-(6-azaspiro[2.5]octan-6-yl)-4-[[2-(4,4-difluoropiperidin-1-yl)-6-methyl-4-pyridinyl]amino]quinazolin-7-yl]-2-hydroxyethanesulfonamide?

The canonical SMILES for N-[5-(6-azaspiro[2.5]octan-6-yl)-4-[[2-(4,4-difluoropiperidin-1-yl)-6-methyl-4-pyridinyl]amino]quinazolin-7-yl]-2-hydroxyethanesulfonamide is Cc1cc(Nc2ncnc3cc(NS(=O)(=O)CCO)cc(N4CCC5(CC4)CC5)c23)cc(N2CCC(F)(F)CC2)n1.

What is the InChIKey of N-[5-(6-azaspiro[2.5]octan-6-yl)-4-[[2-(4,4-difluoropiperidin-1-yl)-6-methyl-4-pyridinyl]amino]quinazolin-7-yl]-2-hydroxyethanesulfonamide?

The InChIKey is NIFSUIRKHQCFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F2N7O3S/c1-19-14-20(17-24(33-19)37-10-6-28(29,30)7-11-37)34-26-25-22(31-18-32-26)15-21(35-41(39,40)13-12-38)16-23(25)36-8-4-27(2-3-27)5-9-36/h14-18,35,38H,2-13H2,1H3,(H,31,32,33,34).

What are the key properties of N-[5-(6-azaspiro[2.5]octan-6-yl)-4-[[2-(4,4-difluoropiperidin-1-yl)-6-methyl-4-pyridinyl]amino]quinazolin-7-yl]-2-hydroxyethanesulfonamide?

N-[5-(6-azaspiro[2.5]octan-6-yl)-4-[[2-(4,4-difluoropiperidin-1-yl)-6-methyl-4-pyridinyl]amino]quinazolin-7-yl]-2-hydroxyethanesulfonamide has a molecular weight of 587.70 g/mol, XLogP of 4.43, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(6-azaspiro[2.5]octan-6-yl)-4-[[2-(4,4-difluoropiperidin-1-yl)-6-methyl-4-pyridinyl]amino]quinazolin-7-yl]-2-hydroxyethanesulfonamide is sourced from PubChem (CID 155781558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).