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]-3-fluorobenzenesulfonamide

C33H33FN8O3S2 — CID 56659673

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]-3-fluorobenzenesulfonamide

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]-3-fluorobenzenesulfonamide (PubChem CID 56659673) has the molecular formula C33H33FN8O3S2 and a molecular weight of 672.81 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]-3-fluorobenzenesulfonamide.

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]-3-fluorobenzenesulfonamide
• PubChem CID: 56659673
• Molecular Formula: C33H33FN8O3S2
• Molecular Weight: 672.81 g/mol
• Exact Mass: 672.21
• 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]-3-fluorobenzenesulfonamide
• SMILES: CC(=O)N1CCN(c2ccc(Nc3nccc(-c4sc(C(C)C)nc4-c4cccc(NS(=O)(=O)c5cccc(F)c5)c4)n3)cn2)CC1
• InChI: InChI=1S/C33H33FN8O3S2/c1-21(2)32-39-30(23-6-4-8-25(18-23)40-47(44,45)27-9-5-7-24(34)19-27)31(46-32)28-12-13-35-33(38-28)37-26-10-11-29(36-20-26)42-16-14-41(15-17-42)22(3)43/h4-13,18-21,40H,14-17H2,1-3H3,(H,35,37,38)
• InChIKey: WJHUFIVGAPQFKM-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 133.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.81
LogP ≤ 5	6.14
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]-3-fluorobenzenesulfonamide?

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]-3-fluorobenzenesulfonamide (CID 56659673) 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]-3-fluorobenzenesulfonamide.

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]-3-fluorobenzenesulfonamide?

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]-3-fluorobenzenesulfonamide is CC(=O)N1CCN(c2ccc(Nc3nccc(-c4sc(C(C)C)nc4-c4cccc(NS(=O)(=O)c5cccc(F)c5)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]-3-fluorobenzenesulfonamide?

The InChIKey is WJHUFIVGAPQFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33FN8O3S2/c1-21(2)32-39-30(23-6-4-8-25(18-23)40-47(44,45)27-9-5-7-24(34)19-27)31(46-32)28-12-13-35-33(38-28)37-26-10-11-29(36-20-26)42-16-14-41(15-17-42)22(3)43/h4-13,18-21,40H,14-17H2,1-3H3,(H,35,37,38).

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]-3-fluorobenzenesulfonamide?

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]-3-fluorobenzenesulfonamide has a molecular weight of 672.81 g/mol, XLogP of 6.14, 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]-3-fluorobenzenesulfonamide is sourced from PubChem (CID 56659673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).