N-[4-(4-fluorophenyl)-5-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-2-yl]ethanesulfonamide

C27H30FN7O3S2 — CID 168867748

About N-[4-(4-fluorophenyl)-5-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-2-yl]ethanesulfonamide

N-[4-(4-fluorophenyl)-5-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-2-yl]ethanesulfonamide (PubChem CID 168867748) has the molecular formula C27H30FN7O3S2 and a molecular weight of 583.72 g/mol. Its IUPAC name is N-[4-(4-fluorophenyl)-5-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-2-yl]ethanesulfonamide.

Molecular Properties

• Compound Name: N-[4-(4-fluorophenyl)-5-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-2-yl]ethanesulfonamide
• PubChem CID: 168867748
• Molecular Formula: C27H30FN7O3S2
• Molecular Weight: 583.72 g/mol
• Exact Mass: 583.18
• IUPAC Name: N-[4-(4-fluorophenyl)-5-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-2-yl]ethanesulfonamide
• SMILES: CCS(=O)(=O)Nc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccc(N4CCN(C)CC4)cc3OC)n2)s1
• InChI: InChI=1S/C27H30FN7O3S2/c1-4-40(36,37)33-27-32-24(18-5-7-19(28)8-6-18)25(39-27)22-11-12-29-26(31-22)30-21-10-9-20(17-23(21)38-3)35-15-13-34(2)14-16-35/h5-12,17H,4,13-16H2,1-3H3,(H,32,33)(H,29,30,31)
• InChIKey: POCNFUDIFYTEJP-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 112.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.72
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-fluorophenyl)-5-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-2-yl]ethanesulfonamide?

The IUPAC name of N-[4-(4-fluorophenyl)-5-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-2-yl]ethanesulfonamide (CID 168867748) is N-[4-(4-fluorophenyl)-5-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-2-yl]ethanesulfonamide.

What is the SMILES notation for N-[4-(4-fluorophenyl)-5-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-2-yl]ethanesulfonamide?

The canonical SMILES for N-[4-(4-fluorophenyl)-5-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-2-yl]ethanesulfonamide is CCS(=O)(=O)Nc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccc(N4CCN(C)CC4)cc3OC)n2)s1.

What is the InChIKey of N-[4-(4-fluorophenyl)-5-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-2-yl]ethanesulfonamide?

The InChIKey is POCNFUDIFYTEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN7O3S2/c1-4-40(36,37)33-27-32-24(18-5-7-19(28)8-6-18)25(39-27)22-11-12-29-26(31-22)30-21-10-9-20(17-23(21)38-3)35-15-13-34(2)14-16-35/h5-12,17H,4,13-16H2,1-3H3,(H,32,33)(H,29,30,31).

What are the key properties of N-[4-(4-fluorophenyl)-5-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-2-yl]ethanesulfonamide?

N-[4-(4-fluorophenyl)-5-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-2-yl]ethanesulfonamide has a molecular weight of 583.72 g/mol, XLogP of 4.67, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-fluorophenyl)-5-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-2-yl]ethanesulfonamide is sourced from PubChem (CID 168867748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).