N-[[3-(dimethylamino)phenyl]methyl]-5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;N-[(3-methoxyphenyl)methyl]-5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]thiophene-2-carboxamide

C90H103N21O4S3 — CID 159886882

IUPACN-[[3-(dimethylamino)phenyl]methyl]-5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;N-[(3-methoxyphenyl)methyl]-5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]thiophene-2-carboxamide
SMILESCN1CCN(CC(NC(=O)c2ccc(-c3ccnc(Nc4cccc(N5CCN(C)CC5)c4)n3)s2)c2ccccc2)CC1.CN1CCN(c2cccc(Nc3nccc(-c4ccc(C(=O)NCc5cccc(N(C)C)c5)s4)n3)c2)CC1.COc1cccc(CNC(=O)c2ccc(-c3ccnc(Nc4cccc(N5CCN(C)CC5)c4)n3)s2)c1
InChIInChI=1S/C33H40N8OS.C29H33N7OS.C28H30N6O2S/c1-38-15-19-40(20-16-38)24-29(25-7-4-3-5-8-25)36-32(42)31-12-11-30(43-31)28-13-14-34-33(37-28)35-26-9-6-10-27(23-26)41-21-17-39(2)18-22-41;1-34(2)23-8-4-6-21(18-23)20-31-28(37)27-11-10-26(38-27)25-12-13-30-29(33-25)32-22-7-5-9-24(19-22)36-16-14-35(3)15-17-36;1-33-13-15-34(16-14-33)22-7-4-6-21(18-22)31-28-29-12-11-24(32-28)25-9-10-26(37-25)27(35)30-19-20-5-3-8-23(17-20)36-2/h3-14,23,29H,15-22,24H2,1-2H3,(H,36,42)(H,34,35,37);4-13,18-19H,14-17,20H2,1-3H3,(H,31,37)(H,30,32,33);3-12,17-18H,13-16,19H2,1-2H3,(H,30,35)(H,29,31,32)
InChIKeyNUGBTBQGAFSYSH-UHFFFAOYSA-N
MW1639.16 g/mol
LogP13.75
Rot. Bonds25

About N-[[3-(dimethylamino)phenyl]methyl]-5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;N-[(3-methoxyphenyl)methyl]-5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]thiophene-2-carboxamide

N-[[3-(dimethylamino)phenyl]methyl]-5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;N-[(3-methoxyphenyl)methyl]-5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]thiophene-2-carboxamide (PubChem CID 159886882) has the molecular formula C90H103N21O4S3 and a molecular weight of 1639.16 g/mol. Its IUPAC name is N-[[3-(dimethylamino)phenyl]methyl]-5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;N-[(3-methoxyphenyl)methyl]-5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[3-(dimethylamino)phenyl]methyl]-5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;N-[(3-methoxyphenyl)methyl]-5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]thiophene-2-carboxamide
PubChem CID159886882
Molecular FormulaC90H103N21O4S3
Molecular Weight1639.16 g/mol
Exact Mass1637.77
IUPAC NameN-[[3-(dimethylamino)phenyl]methyl]-5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;N-[(3-methoxyphenyl)methyl]-5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]thiophene-2-carboxamide
SMILESCN1CCN(CC(NC(=O)c2ccc(-c3ccnc(Nc4cccc(N5CCN(C)CC5)c4)n3)s2)c2ccccc2)CC1.CN1CCN(c2cccc(Nc3nccc(-c4ccc(C(=O)NCc5cccc(N(C)C)c5)s4)n3)c2)CC1.COc1cccc(CNC(=O)c2ccc(-c3ccnc(Nc4cccc(N5CCN(C)CC5)c4)n3)s2)c1
InChIInChI=1S/C33H40N8OS.C29H33N7OS.C28H30N6O2S/c1-38-15-19-40(20-16-38)24-29(25-7-4-3-5-8-25)36-32(42)31-12-11-30(43-31)28-13-14-34-33(37-28)35-26-9-6-10-27(23-26)41-21-17-39(2)18-22-41;1-34(2)23-8-4-6-21(18-23)20-31-28(37)27-11-10-26(38-27)25-12-13-30-29(33-25)32-22-7-5-9-24(19-22)36-16-14-35(3)15-17-36;1-33-13-15-34(16-14-33)22-7-4-6-21(18-22)31-28-29-12-11-24(32-28)25-9-10-26(37-25)27(35)30-19-20-5-3-8-23(17-20)36-2/h3-14,23,29H,15-22,24H2,1-2H3,(H,36,42)(H,34,35,37);4-13,18-19H,14-17,20H2,1-3H3,(H,31,37)(H,30,32,33);3-12,17-18H,13-16,19H2,1-2H3,(H,30,35)(H,29,31,32)
InChIKeyNUGBTBQGAFSYSH-UHFFFAOYSA-N
XLogP13.75
TPSA239.12 Ų
H-Bond Donors6
H-Bond Acceptors25
Rotatable Bonds25
Heavy Atoms118
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001639.16
LogP ≤ 513.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1025

Analyze N-[[3-(dimethylamino)phenyl]methyl]-5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;N-[(3-methoxyphenyl)methyl]-5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]thiophene-2-carboxamide with MolForge

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Related Compounds

[5-[[4-(4-Methoxy-2-pyridinyl)pyrimidin-2-yl]amino]-1-benzothiophen-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 60141647
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-anilino-5-fluoropyrimidin-4-yl)-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide
CID 59777105
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
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-(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-[4-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide
CID 16036697

Frequently Asked Questions

What is the IUPAC name of N-[[3-(dimethylamino)phenyl]methyl]-5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;N-[(3-methoxyphenyl)methyl]-5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]thiophene-2-carboxamide?
The IUPAC name of N-[[3-(dimethylamino)phenyl]methyl]-5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;N-[(3-methoxyphenyl)methyl]-5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]thiophene-2-carboxamide (CID 159886882) is N-[[3-(dimethylamino)phenyl]methyl]-5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;N-[(3-methoxyphenyl)methyl]-5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[[3-(dimethylamino)phenyl]methyl]-5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;N-[(3-methoxyphenyl)methyl]-5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]thiophene-2-carboxamide?
The canonical SMILES for N-[[3-(dimethylamino)phenyl]methyl]-5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;N-[(3-methoxyphenyl)methyl]-5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]thiophene-2-carboxamide is CN1CCN(CC(NC(=O)c2ccc(-c3ccnc(Nc4cccc(N5CCN(C)CC5)c4)n3)s2)c2ccccc2)CC1.CN1CCN(c2cccc(Nc3nccc(-c4ccc(C(=O)NCc5cccc(N(C)C)c5)s4)n3)c2)CC1.COc1cccc(CNC(=O)c2ccc(-c3ccnc(Nc4cccc(N5CCN(C)CC5)c4)n3)s2)c1.
What is the InChIKey of N-[[3-(dimethylamino)phenyl]methyl]-5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;N-[(3-methoxyphenyl)methyl]-5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]thiophene-2-carboxamide?
The InChIKey is NUGBTBQGAFSYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N8OS.C29H33N7OS.C28H30N6O2S/c1-38-15-19-40(20-16-38)24-29(25-7-4-3-5-8-25)36-32(42)31-12-11-30(43-31)28-13-14-34-33(37-28)35-26-9-6-10-27(23-26)41-21-17-39(2)18-22-41;1-34(2)23-8-4-6-21(18-23)20-31-28(37)27-11-10-26(38-27)25-12-13-30-29(33-25)32-22-7-5-9-24(19-22)36-16-14-35(3)15-17-36;1-33-13-15-34(16-14-33)22-7-4-6-21(18-22)31-28-29-12-11-24(32-28)25-9-10-26(37-25)27(35)30-19-20-5-3-8-23(17-20)36-2/h3-14,23,29H,15-22,24H2,1-2H3,(H,36,42)(H,34,35,37);4-13,18-19H,14-17,20H2,1-3H3,(H,31,37)(H,30,32,33);3-12,17-18H,13-16,19H2,1-2H3,(H,30,35)(H,29,31,32).
What are the key properties of N-[[3-(dimethylamino)phenyl]methyl]-5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;N-[(3-methoxyphenyl)methyl]-5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]thiophene-2-carboxamide?
N-[[3-(dimethylamino)phenyl]methyl]-5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;N-[(3-methoxyphenyl)methyl]-5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]thiophene-2-carboxamide has a molecular weight of 1639.16 g/mol, XLogP of 13.75, 25 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(dimethylamino)phenyl]methyl]-5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;N-[(3-methoxyphenyl)methyl]-5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide;5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]thiophene-2-carboxamide is sourced from PubChem (CID 159886882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).