N-[5-[2-tert-butyl-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide

C32H30F3N7O3S2 — CID 46927741

About N-[5-[2-tert-butyl-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide

N-[5-[2-tert-butyl-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide (PubChem CID 46927741) has the molecular formula C32H30F3N7O3S2 and a molecular weight of 681.77 g/mol. Its IUPAC name is N-[5-[2-tert-butyl-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[5-[2-tert-butyl-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
• PubChem CID: 46927741
• Molecular Formula: C32H30F3N7O3S2
• Molecular Weight: 681.77 g/mol
• Exact Mass: 681.18
• IUPAC Name: N-[5-[2-tert-butyl-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
• SMILES: CC(C)(C)c1nc(-c2ccc(F)c(NS(=O)(=O)c3c(F)cccc3F)c2)c(-c2ccnc(Nc3ccc(N4CCOCC4)nc3)n2)s1
• InChI: InChI=1S/C32H30F3N7O3S2/c1-32(2,3)30-40-27(19-7-9-21(33)25(17-19)41-47(43,44)29-22(34)5-4-6-23(29)35)28(46-30)24-11-12-36-31(39-24)38-20-8-10-26(37-18-20)42-13-15-45-16-14-42/h4-12,17-18,41H,13-16H2,1-3H3,(H,36,38,39)
• InChIKey: SCOANKFXXXWIDO-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 122.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.77
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-tert-butyl-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide?

The IUPAC name of N-[5-[2-tert-butyl-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide (CID 46927741) is N-[5-[2-tert-butyl-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide.

What is the SMILES notation for N-[5-[2-tert-butyl-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide?

The canonical SMILES for N-[5-[2-tert-butyl-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide is CC(C)(C)c1nc(-c2ccc(F)c(NS(=O)(=O)c3c(F)cccc3F)c2)c(-c2ccnc(Nc3ccc(N4CCOCC4)nc3)n2)s1.

What is the InChIKey of N-[5-[2-tert-butyl-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide?

The InChIKey is SCOANKFXXXWIDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F3N7O3S2/c1-32(2,3)30-40-27(19-7-9-21(33)25(17-19)41-47(43,44)29-22(34)5-4-6-23(29)35)28(46-30)24-11-12-36-31(39-24)38-20-8-10-26(37-18-20)42-13-15-45-16-14-42/h4-12,17-18,41H,13-16H2,1-3H3,(H,36,38,39).

What are the key properties of N-[5-[2-tert-butyl-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide?

N-[5-[2-tert-butyl-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide has a molecular weight of 681.77 g/mol, XLogP of 6.76, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-tert-butyl-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide is sourced from PubChem (CID 46927741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).