N-[3-[5-[2-[[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-2-but-3-en-2-yl-2,5-dihydro-1,3-thiazol-4-yl]phenyl]-2-fluorobenzenesulfonamide

C34H35FN8O3S2 — CID 91457137

About N-[3-[5-[2-[[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-2-but-3-en-2-yl-2,5-dihydro-1,3-thiazol-4-yl]phenyl]-2-fluorobenzenesulfonamide

N-[3-[5-[2-[[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-2-but-3-en-2-yl-2,5-dihydro-1,3-thiazol-4-yl]phenyl]-2-fluorobenzenesulfonamide (PubChem CID 91457137) has the molecular formula C34H35FN8O3S2 and a molecular weight of 686.84 g/mol. Its IUPAC name is N-[3-[5-[2-[[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-2-but-3-en-2-yl-2,5-dihydro-1,3-thiazol-4-yl]phenyl]-2-fluorobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[3-[5-[2-[[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-2-but-3-en-2-yl-2,5-dihydro-1,3-thiazol-4-yl]phenyl]-2-fluorobenzenesulfonamide
• PubChem CID: 91457137
• Molecular Formula: C34H35FN8O3S2
• Molecular Weight: 686.84 g/mol
• Exact Mass: 686.23
• IUPAC Name: N-[3-[5-[2-[[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-2-but-3-en-2-yl-2,5-dihydro-1,3-thiazol-4-yl]phenyl]-2-fluorobenzenesulfonamide
• SMILES: C=CC(C)C1N=C(c2cccc(NS(=O)(=O)c3ccccc3F)c2)C(c2ccnc(Nc3ccc(N4CCN(C(C)=O)CC4)nc3)n2)S1
• InChI: InChI=1S/C34H35FN8O3S2/c1-4-22(2)33-40-31(24-8-7-9-25(20-24)41-48(45,46)29-11-6-5-10-27(29)35)32(47-33)28-14-15-36-34(39-28)38-26-12-13-30(37-21-26)43-18-16-42(17-19-43)23(3)44/h4-15,20-22,32-33,41H,1,16-19H2,2-3H3,(H,36,38,39)
• InChIKey: XOQZVNCDVSUJLV-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 132.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.84
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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-but-3-en-2-yl-2,5-dihydro-1,3-thiazol-4-yl]phenyl]-2-fluorobenzenesulfonamide?

The IUPAC name of N-[3-[5-[2-[[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-2-but-3-en-2-yl-2,5-dihydro-1,3-thiazol-4-yl]phenyl]-2-fluorobenzenesulfonamide (CID 91457137) is N-[3-[5-[2-[[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-2-but-3-en-2-yl-2,5-dihydro-1,3-thiazol-4-yl]phenyl]-2-fluorobenzenesulfonamide.

What is the SMILES notation for N-[3-[5-[2-[[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-2-but-3-en-2-yl-2,5-dihydro-1,3-thiazol-4-yl]phenyl]-2-fluorobenzenesulfonamide?

The canonical SMILES for N-[3-[5-[2-[[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-2-but-3-en-2-yl-2,5-dihydro-1,3-thiazol-4-yl]phenyl]-2-fluorobenzenesulfonamide is C=CC(C)C1N=C(c2cccc(NS(=O)(=O)c3ccccc3F)c2)C(c2ccnc(Nc3ccc(N4CCN(C(C)=O)CC4)nc3)n2)S1.

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

The InChIKey is XOQZVNCDVSUJLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35FN8O3S2/c1-4-22(2)33-40-31(24-8-7-9-25(20-24)41-48(45,46)29-11-6-5-10-27(29)35)32(47-33)28-14-15-36-34(39-28)38-26-12-13-30(37-21-26)43-18-16-42(17-19-43)23(3)44/h4-15,20-22,32-33,41H,1,16-19H2,2-3H3,(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-but-3-en-2-yl-2,5-dihydro-1,3-thiazol-4-yl]phenyl]-2-fluorobenzenesulfonamide?

N-[3-[5-[2-[[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-2-but-3-en-2-yl-2,5-dihydro-1,3-thiazol-4-yl]phenyl]-2-fluorobenzenesulfonamide has a molecular weight of 686.84 g/mol, XLogP of 5.65, 10 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-but-3-en-2-yl-2,5-dihydro-1,3-thiazol-4-yl]phenyl]-2-fluorobenzenesulfonamide is sourced from PubChem (CID 91457137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).