N-[3-[5-[2-[[6-(azepan-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzenesulfonamide

C33H33F2N7O2S2 — CID 58575867

About N-[3-[5-[2-[[6-(azepan-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzenesulfonamide

N-[3-[5-[2-[[6-(azepan-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzenesulfonamide (PubChem CID 58575867) has the molecular formula C33H33F2N7O2S2 and a molecular weight of 661.80 g/mol. Its IUPAC name is N-[3-[5-[2-[[6-(azepan-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[3-[5-[2-[[6-(azepan-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzenesulfonamide
• PubChem CID: 58575867
• Molecular Formula: C33H33F2N7O2S2
• Molecular Weight: 661.80 g/mol
• Exact Mass: 661.21
• IUPAC Name: N-[3-[5-[2-[[6-(azepan-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzenesulfonamide
• SMILES: CC(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2)c(-c2ccnc(Nc3ccc(N4CCCCCC4)nc3)n2)s1
• InChI: InChI=1S/C33H33F2N7O2S2/c1-21(2)32-40-29(22-9-7-10-23(19-22)41-46(43,44)31-25(34)11-8-12-26(31)35)30(45-32)27-15-16-36-33(39-27)38-24-13-14-28(37-20-24)42-17-5-3-4-6-18-42/h7-16,19-21,41H,3-6,17-18H2,1-2H3,(H,36,38,39)
• InChIKey: NMUMUYVWSZHLPH-UHFFFAOYSA-N
• XLogP: 7.99
• TPSA: 113.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.80
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[2-[[6-(azepan-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzenesulfonamide?

The IUPAC name of N-[3-[5-[2-[[6-(azepan-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzenesulfonamide (CID 58575867) is N-[3-[5-[2-[[6-(azepan-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzenesulfonamide.

What is the SMILES notation for N-[3-[5-[2-[[6-(azepan-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzenesulfonamide?

The canonical SMILES for N-[3-[5-[2-[[6-(azepan-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzenesulfonamide is CC(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2)c(-c2ccnc(Nc3ccc(N4CCCCCC4)nc3)n2)s1.

What is the InChIKey of N-[3-[5-[2-[[6-(azepan-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzenesulfonamide?

The InChIKey is NMUMUYVWSZHLPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F2N7O2S2/c1-21(2)32-40-29(22-9-7-10-23(19-22)41-46(43,44)31-25(34)11-8-12-26(31)35)30(45-32)27-15-16-36-33(39-27)38-24-13-14-28(37-20-24)42-17-5-3-4-6-18-42/h7-16,19-21,41H,3-6,17-18H2,1-2H3,(H,36,38,39).

What are the key properties of N-[3-[5-[2-[[6-(azepan-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzenesulfonamide?

N-[3-[5-[2-[[6-(azepan-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzenesulfonamide has a molecular weight of 661.80 g/mol, XLogP of 7.99, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-[2-[[6-(azepan-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzenesulfonamide is sourced from PubChem (CID 58575867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).