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

C33H41FN8O3S2 — CID 168867721

IUPACN-[4-(4-fluorophenyl)-5-[2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]-1,3-thiazol-2-yl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3cc(C)c(N4CCC(N5CCN(C)CC5)CC4)cc3OC)n2)s1
InChIInChI=1S/C33H41FN8O3S2/c1-5-47(43,44)39-33-38-30(23-6-8-24(34)9-7-23)31(46-33)26-10-13-35-32(36-26)37-27-20-22(2)28(21-29(27)45-4)42-14-11-25(12-15-42)41-18-16-40(3)17-19-41/h6-10,13,20-21,25H,5,11-12,14-19H2,1-4H3,(H,38,39)(H,35,36,37)
InChIKeyJXCBRDPJRKVYGW-UHFFFAOYSA-N
MW680.88 g/mol
LogP5.44
Rot. Bonds10

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

N-[4-(4-fluorophenyl)-5-[2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]-1,3-thiazol-2-yl]ethanesulfonamide (PubChem CID 168867721) has the molecular formula C33H41FN8O3S2 and a molecular weight of 680.88 g/mol. Its IUPAC name is N-[4-(4-fluorophenyl)-5-[2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]-1,3-thiazol-2-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[4-(4-fluorophenyl)-5-[2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]-1,3-thiazol-2-yl]ethanesulfonamide
PubChem CID168867721
Molecular FormulaC33H41FN8O3S2
Molecular Weight680.88 g/mol
Exact Mass680.27
IUPAC NameN-[4-(4-fluorophenyl)-5-[2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]-1,3-thiazol-2-yl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3cc(C)c(N4CCC(N5CCN(C)CC5)CC4)cc3OC)n2)s1
InChIInChI=1S/C33H41FN8O3S2/c1-5-47(43,44)39-33-38-30(23-6-8-24(34)9-7-23)31(46-33)26-10-13-35-32(36-26)37-27-20-22(2)28(21-29(27)45-4)42-14-11-25(12-15-42)41-18-16-40(3)17-19-41/h6-10,13,20-21,25H,5,11-12,14-19H2,1-4H3,(H,38,39)(H,35,36,37)
InChIKeyJXCBRDPJRKVYGW-UHFFFAOYSA-N
XLogP5.44
TPSA115.82 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500680.88
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-fluorophenyl)-5-[2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]-1,3-thiazol-2-yl]ethanesulfonamide?
The IUPAC name of N-[4-(4-fluorophenyl)-5-[2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]-1,3-thiazol-2-yl]ethanesulfonamide (CID 168867721) is N-[4-(4-fluorophenyl)-5-[2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-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-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]-1,3-thiazol-2-yl]ethanesulfonamide?
The canonical SMILES for N-[4-(4-fluorophenyl)-5-[2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]-1,3-thiazol-2-yl]ethanesulfonamide is CCS(=O)(=O)Nc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3cc(C)c(N4CCC(N5CCN(C)CC5)CC4)cc3OC)n2)s1.
What is the InChIKey of N-[4-(4-fluorophenyl)-5-[2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]-1,3-thiazol-2-yl]ethanesulfonamide?
The InChIKey is JXCBRDPJRKVYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41FN8O3S2/c1-5-47(43,44)39-33-38-30(23-6-8-24(34)9-7-23)31(46-33)26-10-13-35-32(36-26)37-27-20-22(2)28(21-29(27)45-4)42-14-11-25(12-15-42)41-18-16-40(3)17-19-41/h6-10,13,20-21,25H,5,11-12,14-19H2,1-4H3,(H,38,39)(H,35,36,37).
What are the key properties of N-[4-(4-fluorophenyl)-5-[2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]-1,3-thiazol-2-yl]ethanesulfonamide?
N-[4-(4-fluorophenyl)-5-[2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]-1,3-thiazol-2-yl]ethanesulfonamide has a molecular weight of 680.88 g/mol, XLogP of 5.44, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-fluorophenyl)-5-[2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]-1,3-thiazol-2-yl]ethanesulfonamide is sourced from PubChem (CID 168867721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).