5-[2-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide;N-[(3-methoxyphenyl)methyl]-5-[2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]thiophene-2-carboxamide;N-[(3-methoxyphenyl)methyl]-5-[2-[4-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide

C90H101N17O8S3 — CID 158373318

IUPAC5-[2-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide;N-[(3-methoxyphenyl)methyl]-5-[2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]thiophene-2-carboxamide;N-[(3-methoxyphenyl)methyl]-5-[2-[4-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide
SMILESCOc1cccc(CNC(=O)c2ccc(-c3ccnc(Nc4ccc(CCN5CCN(C)CC5)cc4)n3)s2)c1.COc1cccc(CNC(=O)c2ccc(-c3ccnc(Nc4ccc(CCN5CCN(CCO)CC5)cc4)n3)s2)c1.COc1cccc(CNC(=O)c2ccc(-c3ccnc(Nc4ccc(CCN5CCOCC5)cc4)n3)s2)c1
InChIInChI=1S/C31H36N6O3S.C30H34N6O2S.C29H31N5O3S/c1-40-26-4-2-3-24(21-26)22-33-30(39)29-10-9-28(41-29)27-11-13-32-31(35-27)34-25-7-5-23(6-8-25)12-14-36-15-17-37(18-16-36)19-20-38;1-35-16-18-36(19-17-35)15-13-22-6-8-24(9-7-22)33-30-31-14-12-26(34-30)27-10-11-28(39-27)29(37)32-21-23-4-3-5-25(20-23)38-2;1-36-24-4-2-3-22(19-24)20-31-28(35)27-10-9-26(38-27)25-11-13-30-29(33-25)32-23-7-5-21(6-8-23)12-14-34-15-17-37-18-16-34/h2-11,13,21,38H,12,14-20,22H2,1H3,(H,33,39)(H,32,34,35);3-12,14,20H,13,15-19,21H2,1-2H3,(H,32,37)(H,31,33,34);2-11,13,19H,12,14-18,20H2,1H3,(H,31,35)(H,30,32,33)
InChIKeyGUWROFSMVCDIML-UHFFFAOYSA-N
MW1645.11 g/mol
LogP13.48
Rot. Bonds32

About 5-[2-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide;N-[(3-methoxyphenyl)methyl]-5-[2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]thiophene-2-carboxamide;N-[(3-methoxyphenyl)methyl]-5-[2-[4-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide

5-[2-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide;N-[(3-methoxyphenyl)methyl]-5-[2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]thiophene-2-carboxamide;N-[(3-methoxyphenyl)methyl]-5-[2-[4-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide (PubChem CID 158373318) has the molecular formula C90H101N17O8S3 and a molecular weight of 1645.11 g/mol. Its IUPAC name is 5-[2-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide;N-[(3-methoxyphenyl)methyl]-5-[2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]thiophene-2-carboxamide;N-[(3-methoxyphenyl)methyl]-5-[2-[4-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[2-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide;N-[(3-methoxyphenyl)methyl]-5-[2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]thiophene-2-carboxamide;N-[(3-methoxyphenyl)methyl]-5-[2-[4-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide
PubChem CID158373318
Molecular FormulaC90H101N17O8S3
Molecular Weight1645.11 g/mol
Exact Mass1643.72
IUPAC Name5-[2-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide;N-[(3-methoxyphenyl)methyl]-5-[2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]thiophene-2-carboxamide;N-[(3-methoxyphenyl)methyl]-5-[2-[4-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide
SMILESCOc1cccc(CNC(=O)c2ccc(-c3ccnc(Nc4ccc(CCN5CCN(C)CC5)cc4)n3)s2)c1.COc1cccc(CNC(=O)c2ccc(-c3ccnc(Nc4ccc(CCN5CCN(CCO)CC5)cc4)n3)s2)c1.COc1cccc(CNC(=O)c2ccc(-c3ccnc(Nc4ccc(CCN5CCOCC5)cc4)n3)s2)c1
InChIInChI=1S/C31H36N6O3S.C30H34N6O2S.C29H31N5O3S/c1-40-26-4-2-3-24(21-26)22-33-30(39)29-10-9-28(41-29)27-11-13-32-31(35-27)34-25-7-5-23(6-8-25)12-14-36-15-17-37(18-16-36)19-20-38;1-35-16-18-36(19-17-35)15-13-22-6-8-24(9-7-22)33-30-31-14-12-26(34-30)27-10-11-28(39-27)29(37)32-21-23-4-3-5-25(20-23)38-2;1-36-24-4-2-3-22(19-24)20-31-28(35)27-10-9-26(38-27)25-11-13-30-29(33-25)32-23-7-5-21(6-8-23)12-14-34-15-17-37-18-16-34/h2-11,13,21,38H,12,14-20,22H2,1H3,(H,33,39)(H,32,34,35);3-12,14,20H,13,15-19,21H2,1-2H3,(H,32,37)(H,31,33,34);2-11,13,19H,12,14-18,20H2,1H3,(H,31,35)(H,30,32,33)
InChIKeyGUWROFSMVCDIML-UHFFFAOYSA-N
XLogP13.48
TPSA274.08 Ų
H-Bond Donors7
H-Bond Acceptors25
Rotatable Bonds32
Heavy Atoms118
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001645.11
LogP ≤ 513.48
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1025

Analyze 5-[2-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide;N-[(3-methoxyphenyl)methyl]-5-[2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]thiophene-2-carboxamide;N-[(3-methoxyphenyl)methyl]-5-[2-[4-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide with MolForge

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Related Compounds

5-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide
CID 16036785
5-[5-fluoro-2-[3-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide
CID 59777000
5-[5-fluoro-2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide
CID 59777031
5-[5-fluoro-2-[3-(3-morpholin-4-ylpropyl)anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide
CID 59777055
5-[5-fluoro-2-[3-[3-(4-methylpiperazin-1-yl)propyl]anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide
CID 59777085
5-[2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide
CID 59777102
5-(2-aminopyrimidin-4-yl)-N-[[3-(difluoromethoxy)phenyl]methyl]thiophene-2-carboxamide;5-(2-aminopyrimidin-4-yl)-N-[(3-fluorophenyl)methyl]thiophene-2-carboxamide
CID 157155901
(2R)-4-(5-tert-butylthiophen-2-yl)-1-(1,4-diazepan-1-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]butane-1,4-dione;(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-N-(3-morpholin-4-ylpropyl)-4-oxobutanamide;(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxo-N-[4-(trifluoromethyl)phenyl]butanamide
CID 158285991
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
(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-[4-(2,2-dimethylpropoxy)phenyl]pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-4-oxo-2-[[4-[5-(4-phenylphenyl)pyrimidin-2-yl]phenyl]methyl]butanoyl]amino]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-4-oxo-2-[[4-[5-(4-piperidin-1-ylphenyl)pyrimidin-2-yl]phenyl]methyl]butanoyl]amino]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-4-oxo-2-[[4-[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]methyl]butanoyl]amino]propanoic acid
CID 160274578
N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-[2-[3-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;N-[(3-methoxyphenyl)methyl]-5-[2-[3-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;N-(3-methoxyphenyl)-5-[2-[3-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;5-[2-[3-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide
CID 161642831
5-[2-[[(2Z,4E)-6-(3-morpholin-4-ylpropoxy)hepta-2,4-dien-4-yl]amino]pyrimidin-4-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide
CID 162582891

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide;N-[(3-methoxyphenyl)methyl]-5-[2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]thiophene-2-carboxamide;N-[(3-methoxyphenyl)methyl]-5-[2-[4-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide?
The IUPAC name of 5-[2-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide;N-[(3-methoxyphenyl)methyl]-5-[2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]thiophene-2-carboxamide;N-[(3-methoxyphenyl)methyl]-5-[2-[4-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide (CID 158373318) is 5-[2-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide;N-[(3-methoxyphenyl)methyl]-5-[2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]thiophene-2-carboxamide;N-[(3-methoxyphenyl)methyl]-5-[2-[4-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[2-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide;N-[(3-methoxyphenyl)methyl]-5-[2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]thiophene-2-carboxamide;N-[(3-methoxyphenyl)methyl]-5-[2-[4-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-[2-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide;N-[(3-methoxyphenyl)methyl]-5-[2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]thiophene-2-carboxamide;N-[(3-methoxyphenyl)methyl]-5-[2-[4-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide is COc1cccc(CNC(=O)c2ccc(-c3ccnc(Nc4ccc(CCN5CCN(C)CC5)cc4)n3)s2)c1.COc1cccc(CNC(=O)c2ccc(-c3ccnc(Nc4ccc(CCN5CCN(CCO)CC5)cc4)n3)s2)c1.COc1cccc(CNC(=O)c2ccc(-c3ccnc(Nc4ccc(CCN5CCOCC5)cc4)n3)s2)c1.
What is the InChIKey of 5-[2-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide;N-[(3-methoxyphenyl)methyl]-5-[2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]thiophene-2-carboxamide;N-[(3-methoxyphenyl)methyl]-5-[2-[4-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide?
The InChIKey is GUWROFSMVCDIML-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O3S.C30H34N6O2S.C29H31N5O3S/c1-40-26-4-2-3-24(21-26)22-33-30(39)29-10-9-28(41-29)27-11-13-32-31(35-27)34-25-7-5-23(6-8-25)12-14-36-15-17-37(18-16-36)19-20-38;1-35-16-18-36(19-17-35)15-13-22-6-8-24(9-7-22)33-30-31-14-12-26(34-30)27-10-11-28(39-27)29(37)32-21-23-4-3-5-25(20-23)38-2;1-36-24-4-2-3-22(19-24)20-31-28(35)27-10-9-26(38-27)25-11-13-30-29(33-25)32-23-7-5-21(6-8-23)12-14-34-15-17-37-18-16-34/h2-11,13,21,38H,12,14-20,22H2,1H3,(H,33,39)(H,32,34,35);3-12,14,20H,13,15-19,21H2,1-2H3,(H,32,37)(H,31,33,34);2-11,13,19H,12,14-18,20H2,1H3,(H,31,35)(H,30,32,33).
What are the key properties of 5-[2-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide;N-[(3-methoxyphenyl)methyl]-5-[2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]thiophene-2-carboxamide;N-[(3-methoxyphenyl)methyl]-5-[2-[4-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide?
5-[2-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide;N-[(3-methoxyphenyl)methyl]-5-[2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]thiophene-2-carboxamide;N-[(3-methoxyphenyl)methyl]-5-[2-[4-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide has a molecular weight of 1645.11 g/mol, XLogP of 13.48, 32 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide;N-[(3-methoxyphenyl)methyl]-5-[2-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]pyrimidin-4-yl]thiophene-2-carboxamide;N-[(3-methoxyphenyl)methyl]-5-[2-[4-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide is sourced from PubChem (CID 158373318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).