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

C33H34N8O3S2 — CID 56680318

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

N-[3-[5-[2-[[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-2-ethyl-1,3-thiazol-4-yl]phenyl]-N-methylbenzenesulfonamide (PubChem CID 56680318) has the molecular formula C33H34N8O3S2 and a molecular weight of 654.82 g/mol. Its IUPAC name is N-[3-[5-[2-[[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-2-ethyl-1,3-thiazol-4-yl]phenyl]-N-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[3-[5-[2-[[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-2-ethyl-1,3-thiazol-4-yl]phenyl]-N-methylbenzenesulfonamide
• PubChem CID: 56680318
• Molecular Formula: C33H34N8O3S2
• Molecular Weight: 654.82 g/mol
• Exact Mass: 654.22
• IUPAC Name: N-[3-[5-[2-[[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-2-ethyl-1,3-thiazol-4-yl]phenyl]-N-methylbenzenesulfonamide
• SMILES: CCc1nc(-c2cccc(N(C)S(=O)(=O)c3ccccc3)c2)c(-c2ccnc(Nc3ccc(N4CCN(C(C)=O)CC4)nc3)n2)s1
• InChI: InChI=1S/C33H34N8O3S2/c1-4-30-38-31(24-9-8-10-26(21-24)39(3)46(43,44)27-11-6-5-7-12-27)32(45-30)28-15-16-34-33(37-28)36-25-13-14-29(35-22-25)41-19-17-40(18-20-41)23(2)42/h5-16,21-22H,4,17-20H2,1-3H3,(H,34,36,37)
• InChIKey: DFNROAQMFQXLQW-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 124.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.82
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
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-ethyl-1,3-thiazol-4-yl]phenyl]-N-methylbenzenesulfonamide?

The IUPAC name of N-[3-[5-[2-[[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-2-ethyl-1,3-thiazol-4-yl]phenyl]-N-methylbenzenesulfonamide (CID 56680318) is N-[3-[5-[2-[[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-2-ethyl-1,3-thiazol-4-yl]phenyl]-N-methylbenzenesulfonamide.

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

The canonical SMILES for N-[3-[5-[2-[[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-2-ethyl-1,3-thiazol-4-yl]phenyl]-N-methylbenzenesulfonamide is CCc1nc(-c2cccc(N(C)S(=O)(=O)c3ccccc3)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-ethyl-1,3-thiazol-4-yl]phenyl]-N-methylbenzenesulfonamide?

The InChIKey is DFNROAQMFQXLQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N8O3S2/c1-4-30-38-31(24-9-8-10-26(21-24)39(3)46(43,44)27-11-6-5-7-12-27)32(45-30)28-15-16-34-33(37-28)36-25-13-14-29(35-22-25)41-19-17-40(18-20-41)23(2)42/h5-16,21-22H,4,17-20H2,1-3H3,(H,34,36,37).

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

N-[3-[5-[2-[[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-2-ethyl-1,3-thiazol-4-yl]phenyl]-N-methylbenzenesulfonamide has a molecular weight of 654.82 g/mol, XLogP of 5.46, 9 rotatable bonds, 1 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-ethyl-1,3-thiazol-4-yl]phenyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 56680318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).