N-(3-acetamidophenyl)-5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;N-[(3,5-dimethoxyphenyl)methyl]-5-[2-[3-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]thiophene-2-carboxamide;methyl 3-[[5-[2-[3-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]thiophene-2-carbonyl]amino]benzoate

C89H96N18O9S3 — CID 158292982

IUPACN-(3-acetamidophenyl)-5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;N-[(3,5-dimethoxyphenyl)methyl]-5-[2-[3-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]thiophene-2-carboxamide;methyl 3-[[5-[2-[3-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]thiophene-2-carbonyl]amino]benzoate
SMILESCC(=O)Nc1cccc(NC(=O)c2ccc(-c3ccnc(Nc4cccc(N5CCN(C)CC5)c4)n3)s2)c1.COC(=O)c1cccc(NC(=O)c2ccc(-c3ccnc(Nc4cccc(CCN5CCN(C)CC5)c4)n3)s2)c1.COc1cc(CNC(=O)c2ccc(-c3ccnc(Nc4cccc(CCN5CCC(O)CC5)c4)n3)s2)cc(OC)c1
InChIInChI=1S/C31H35N5O4S.C30H32N6O3S.C28H29N7O2S/c1-39-25-17-22(18-26(19-25)40-2)20-33-30(38)29-7-6-28(41-29)27-8-12-32-31(35-27)34-23-5-3-4-21(16-23)9-13-36-14-10-24(37)11-15-36;1-35-15-17-36(18-16-35)14-12-21-5-3-7-23(19-21)33-30-31-13-11-25(34-30)26-9-10-27(40-26)28(37)32-24-8-4-6-22(20-24)29(38)39-2;1-19(36)30-20-5-3-6-21(17-20)31-27(37)26-10-9-25(38-26)24-11-12-29-28(33-24)32-22-7-4-8-23(18-22)35-15-13-34(2)14-16-35/h3-8,12,16-19,24,37H,9-11,13-15,20H2,1-2H3,(H,33,38)(H,32,34,35);3-11,13,19-20H,12,14-18H2,1-2H3,(H,32,37)(H,31,33,34);3-12,17-18H,13-16H2,1-2H3,(H,30,36)(H,31,37)(H,29,32,33)
InChIKeyGLORETWUBIFKIO-UHFFFAOYSA-N
MW1658.06 g/mol
LogP14.58
Rot. Bonds27

About N-(3-acetamidophenyl)-5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;N-[(3,5-dimethoxyphenyl)methyl]-5-[2-[3-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]thiophene-2-carboxamide;methyl 3-[[5-[2-[3-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]thiophene-2-carbonyl]amino]benzoate

N-(3-acetamidophenyl)-5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;N-[(3,5-dimethoxyphenyl)methyl]-5-[2-[3-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]thiophene-2-carboxamide;methyl 3-[[5-[2-[3-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]thiophene-2-carbonyl]amino]benzoate (PubChem CID 158292982) has the molecular formula C89H96N18O9S3 and a molecular weight of 1658.06 g/mol. Its IUPAC name is N-(3-acetamidophenyl)-5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;N-[(3,5-dimethoxyphenyl)methyl]-5-[2-[3-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]thiophene-2-carboxamide;methyl 3-[[5-[2-[3-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]thiophene-2-carbonyl]amino]benzoate.

Molecular Properties

Compound NameN-(3-acetamidophenyl)-5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;N-[(3,5-dimethoxyphenyl)methyl]-5-[2-[3-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]thiophene-2-carboxamide;methyl 3-[[5-[2-[3-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]thiophene-2-carbonyl]amino]benzoate
PubChem CID158292982
Molecular FormulaC89H96N18O9S3
Molecular Weight1658.06 g/mol
Exact Mass1656.68
IUPAC NameN-(3-acetamidophenyl)-5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;N-[(3,5-dimethoxyphenyl)methyl]-5-[2-[3-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]thiophene-2-carboxamide;methyl 3-[[5-[2-[3-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]thiophene-2-carbonyl]amino]benzoate
SMILESCC(=O)Nc1cccc(NC(=O)c2ccc(-c3ccnc(Nc4cccc(N5CCN(C)CC5)c4)n3)s2)c1.COC(=O)c1cccc(NC(=O)c2ccc(-c3ccnc(Nc4cccc(CCN5CCN(C)CC5)c4)n3)s2)c1.COc1cc(CNC(=O)c2ccc(-c3ccnc(Nc4cccc(CCN5CCC(O)CC5)c4)n3)s2)cc(OC)c1
InChIInChI=1S/C31H35N5O4S.C30H32N6O3S.C28H29N7O2S/c1-39-25-17-22(18-26(19-25)40-2)20-33-30(38)29-7-6-28(41-29)27-8-12-32-31(35-27)34-23-5-3-4-21(16-23)9-13-36-14-10-24(37)11-15-36;1-35-15-17-36(18-16-35)14-12-21-5-3-7-23(19-21)33-30-31-13-11-25(34-30)26-9-10-27(40-26)28(37)32-24-8-4-6-22(20-24)29(38)39-2;1-19(36)30-20-5-3-6-21(17-20)31-27(37)26-10-9-25(38-26)24-11-12-29-28(33-24)32-22-7-4-8-23(18-22)35-15-13-34(2)14-16-35/h3-8,12,16-19,24,37H,9-11,13-15,20H2,1-2H3,(H,33,38)(H,32,34,35);3-11,13,19-20H,12,14-18H2,1-2H3,(H,32,37)(H,31,33,34);3-12,17-18H,13-16H2,1-2H3,(H,30,36)(H,31,37)(H,29,32,33)
InChIKeyGLORETWUBIFKIO-UHFFFAOYSA-N
XLogP14.58
TPSA311.02 Ų
H-Bond Donors8
H-Bond Acceptors26
Rotatable Bonds27
Heavy Atoms119
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001658.06
LogP ≤ 514.58
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1026

Analyze N-(3-acetamidophenyl)-5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;N-[(3,5-dimethoxyphenyl)methyl]-5-[2-[3-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]thiophene-2-carboxamide;methyl 3-[[5-[2-[3-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]thiophene-2-carbonyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[2-[3-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide;methyl 3-[[[5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carbonyl]amino]methyl]benzoate;3-[[[5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carbonyl]amino]methyl]benzoic acid;5-[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide
CID 159541509
N-(1,3-benzodioxol-5-ylmethyl)-5-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;N-[(3,5-dimethoxyphenyl)methyl]-5-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;5-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]-N-[(3-propan-2-yloxyphenyl)methyl]thiophene-2-carboxamide;5-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide
CID 160581143
N-[(3,5-dimethoxyphenyl)methyl]-5-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide
CID 16036786
N-[(3,5-dimethoxyphenyl)methyl]-5-[2-[3-[3-(4-methylpiperazin-1-yl)propyl]anilino]pyrimidin-4-yl]thiophene-2-carboxamide
CID 16036796
N-[(3,5-dimethoxyphenyl)methyl]-5-[2-[3-(3-morpholin-4-ylpropyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide
CID 16036799
N-[(3,5-dimethoxyphenyl)methyl]-5-[2-[3-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]thiophene-2-carboxamide
CID 59777028
5-[2-[3-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide
CID 59777041
N-[(3,5-dimethoxyphenyl)methyl]-5-[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide
CID 59777054
N-[(3,5-dimethoxyphenyl)methyl]-5-[2-[4-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]anilino]pyrimidin-4-yl]thiophene-2-carboxamide
CID 59777097
N-[(3-hydroxy-5-methoxyphenyl)methyl]-5-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide
CID 71082036
(3,5-Dimethoxyphenyl)methanamine;5-[2-[3-[3-(4-methylpiperazin-1-yl)propyl]anilino]pyrimidin-4-yl]thiophene-2-carbaldehyde
CID 143407617
N-[[4-(hydroxymethyl)cyclohexyl]methyl]-5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;N-[2-(3-hydroxyphenyl)ethyl]-5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;N-[[3-(methanesulfonamido)phenyl]methyl]-5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide
CID 157407647

Frequently Asked Questions

What is the IUPAC name of N-(3-acetamidophenyl)-5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;N-[(3,5-dimethoxyphenyl)methyl]-5-[2-[3-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]thiophene-2-carboxamide;methyl 3-[[5-[2-[3-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]thiophene-2-carbonyl]amino]benzoate?
The IUPAC name of N-(3-acetamidophenyl)-5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;N-[(3,5-dimethoxyphenyl)methyl]-5-[2-[3-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]thiophene-2-carboxamide;methyl 3-[[5-[2-[3-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]thiophene-2-carbonyl]amino]benzoate (CID 158292982) is N-(3-acetamidophenyl)-5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;N-[(3,5-dimethoxyphenyl)methyl]-5-[2-[3-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]thiophene-2-carboxamide;methyl 3-[[5-[2-[3-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]thiophene-2-carbonyl]amino]benzoate.
What is the SMILES notation for N-(3-acetamidophenyl)-5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;N-[(3,5-dimethoxyphenyl)methyl]-5-[2-[3-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]thiophene-2-carboxamide;methyl 3-[[5-[2-[3-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]thiophene-2-carbonyl]amino]benzoate?
The canonical SMILES for N-(3-acetamidophenyl)-5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;N-[(3,5-dimethoxyphenyl)methyl]-5-[2-[3-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]thiophene-2-carboxamide;methyl 3-[[5-[2-[3-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]thiophene-2-carbonyl]amino]benzoate is CC(=O)Nc1cccc(NC(=O)c2ccc(-c3ccnc(Nc4cccc(N5CCN(C)CC5)c4)n3)s2)c1.COC(=O)c1cccc(NC(=O)c2ccc(-c3ccnc(Nc4cccc(CCN5CCN(C)CC5)c4)n3)s2)c1.COc1cc(CNC(=O)c2ccc(-c3ccnc(Nc4cccc(CCN5CCC(O)CC5)c4)n3)s2)cc(OC)c1.
What is the InChIKey of N-(3-acetamidophenyl)-5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;N-[(3,5-dimethoxyphenyl)methyl]-5-[2-[3-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]thiophene-2-carboxamide;methyl 3-[[5-[2-[3-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]thiophene-2-carbonyl]amino]benzoate?
The InChIKey is GLORETWUBIFKIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O4S.C30H32N6O3S.C28H29N7O2S/c1-39-25-17-22(18-26(19-25)40-2)20-33-30(38)29-7-6-28(41-29)27-8-12-32-31(35-27)34-23-5-3-4-21(16-23)9-13-36-14-10-24(37)11-15-36;1-35-15-17-36(18-16-35)14-12-21-5-3-7-23(19-21)33-30-31-13-11-25(34-30)26-9-10-27(40-26)28(37)32-24-8-4-6-22(20-24)29(38)39-2;1-19(36)30-20-5-3-6-21(17-20)31-27(37)26-10-9-25(38-26)24-11-12-29-28(33-24)32-22-7-4-8-23(18-22)35-15-13-34(2)14-16-35/h3-8,12,16-19,24,37H,9-11,13-15,20H2,1-2H3,(H,33,38)(H,32,34,35);3-11,13,19-20H,12,14-18H2,1-2H3,(H,32,37)(H,31,33,34);3-12,17-18H,13-16H2,1-2H3,(H,30,36)(H,31,37)(H,29,32,33).
What are the key properties of N-(3-acetamidophenyl)-5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;N-[(3,5-dimethoxyphenyl)methyl]-5-[2-[3-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]thiophene-2-carboxamide;methyl 3-[[5-[2-[3-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]thiophene-2-carbonyl]amino]benzoate?
N-(3-acetamidophenyl)-5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;N-[(3,5-dimethoxyphenyl)methyl]-5-[2-[3-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]thiophene-2-carboxamide;methyl 3-[[5-[2-[3-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]thiophene-2-carbonyl]amino]benzoate has a molecular weight of 1658.06 g/mol, XLogP of 14.58, 27 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetamidophenyl)-5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;N-[(3,5-dimethoxyphenyl)methyl]-5-[2-[3-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]thiophene-2-carboxamide;methyl 3-[[5-[2-[3-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]thiophene-2-carbonyl]amino]benzoate is sourced from PubChem (CID 158292982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).