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

C33H32F2N8O3S2 — CID 56670003

About N-[3-[5-[2-[[6-(4-acetylpiperazin-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-(4-acetylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzenesulfonamide (PubChem CID 56670003) has the molecular formula C33H32F2N8O3S2 and a molecular weight of 690.80 g/mol. Its IUPAC name is N-[3-[5-[2-[[6-(4-acetylpiperazin-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-(4-acetylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzenesulfonamide
• PubChem CID: 56670003
• Molecular Formula: C33H32F2N8O3S2
• Molecular Weight: 690.80 g/mol
• Exact Mass: 690.20
• IUPAC Name: N-[3-[5-[2-[[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzenesulfonamide
• SMILES: CC(=O)N1CCN(c2ccc(Nc3nccc(-c4sc(C(C)C)nc4-c4cccc(NS(=O)(=O)c5c(F)cccc5F)c4)n3)cn2)CC1
• InChI: InChI=1S/C33H32F2N8O3S2/c1-20(2)32-40-29(22-6-4-7-23(18-22)41-48(45,46)31-25(34)8-5-9-26(31)35)30(47-32)27-12-13-36-33(39-27)38-24-10-11-28(37-19-24)43-16-14-42(15-17-43)21(3)44/h4-13,18-20,41H,14-17H2,1-3H3,(H,36,38,39)
• InChIKey: HQNPPVKXVPZYRU-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 133.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.80
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[2-[[6-(4-acetylpiperazin-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-(4-acetylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzenesulfonamide (CID 56670003) is N-[3-[5-[2-[[6-(4-acetylpiperazin-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-(4-acetylpiperazin-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-(4-acetylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzenesulfonamide is CC(=O)N1CCN(c2ccc(Nc3nccc(-c4sc(C(C)C)nc4-c4cccc(NS(=O)(=O)c5c(F)cccc5F)c4)n3)cn2)CC1.

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

The InChIKey is HQNPPVKXVPZYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F2N8O3S2/c1-20(2)32-40-29(22-6-4-7-23(18-22)41-48(45,46)31-25(34)8-5-9-26(31)35)30(47-32)27-12-13-36-33(39-27)38-24-10-11-28(37-19-24)43-16-14-42(15-17-43)21(3)44/h4-13,18-20,41H,14-17H2,1-3H3,(H,36,38,39).

What are the key properties of N-[3-[5-[2-[[6-(4-acetylpiperazin-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-(4-acetylpiperazin-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 690.80 g/mol, XLogP of 6.28, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-[2-[[6-(4-acetylpiperazin-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 56670003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).