5-[2-[3-[3-(dimethylamino)pyrrolidin-1-yl]anilino]pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide;5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide;5-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide

C84H89N17O4S3 — CID 159396922

IUPAC5-[2-[3-[3-(dimethylamino)pyrrolidin-1-yl]anilino]pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide;5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide;5-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide
SMILESC[C@@H](NC(=O)c1ccc(-c2ccnc(Nc3cccc(N4CCC(N(C)C)C4)c3)n2)s1)c1ccccc1.C[C@@H](NC(=O)c1ccc(-c2ccnc(Nc3cccc(N4CCN(C)CC4)c3)n2)s1)c1ccccc1.C[C@@H](NC(=O)c1ccc(-c2ccnc(Nc3cccc(N4CCOCC4)c3)n2)s1)c1ccccc1
InChIInChI=1S/C29H32N6OS.C28H30N6OS.C27H27N5O2S/c1-20(21-8-5-4-6-9-21)31-28(36)27-13-12-26(37-27)25-14-16-30-29(33-25)32-22-10-7-11-23(18-22)35-17-15-24(19-35)34(2)3;1-20(21-7-4-3-5-8-21)30-27(35)26-12-11-25(36-26)24-13-14-29-28(32-24)31-22-9-6-10-23(19-22)34-17-15-33(2)16-18-34;1-19(20-6-3-2-4-7-20)29-26(33)25-11-10-24(35-25)23-12-13-28-27(31-23)30-21-8-5-9-22(18-21)32-14-16-34-17-15-32/h4-14,16,18,20,24H,15,17,19H2,1-3H3,(H,31,36)(H,30,32,33);3-14,19-20H,15-18H2,1-2H3,(H,30,35)(H,29,31,32);2-13,18-19H,14-17H2,1H3,(H,29,33)(H,28,30,31)/t20-,24?;20-;19-/m111/s1
InChIKeyLMVOFNMRULCELK-YMFYLTBYSA-N
MW1496.95 g/mol
LogP16.05
Rot. Bonds22

About 5-[2-[3-[3-(dimethylamino)pyrrolidin-1-yl]anilino]pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide;5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide;5-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide

5-[2-[3-[3-(dimethylamino)pyrrolidin-1-yl]anilino]pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide;5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide;5-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide (PubChem CID 159396922) has the molecular formula C84H89N17O4S3 and a molecular weight of 1496.95 g/mol. Its IUPAC name is 5-[2-[3-[3-(dimethylamino)pyrrolidin-1-yl]anilino]pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide;5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide;5-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[2-[3-[3-(dimethylamino)pyrrolidin-1-yl]anilino]pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide;5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide;5-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide
PubChem CID159396922
Molecular FormulaC84H89N17O4S3
Molecular Weight1496.95 g/mol
Exact Mass1495.64
IUPAC Name5-[2-[3-[3-(dimethylamino)pyrrolidin-1-yl]anilino]pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide;5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide;5-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide
SMILESC[C@@H](NC(=O)c1ccc(-c2ccnc(Nc3cccc(N4CCC(N(C)C)C4)c3)n2)s1)c1ccccc1.C[C@@H](NC(=O)c1ccc(-c2ccnc(Nc3cccc(N4CCN(C)CC4)c3)n2)s1)c1ccccc1.C[C@@H](NC(=O)c1ccc(-c2ccnc(Nc3cccc(N4CCOCC4)c3)n2)s1)c1ccccc1
InChIInChI=1S/C29H32N6OS.C28H30N6OS.C27H27N5O2S/c1-20(21-8-5-4-6-9-21)31-28(36)27-13-12-26(37-27)25-14-16-30-29(33-25)32-22-10-7-11-23(18-22)35-17-15-24(19-35)34(2)3;1-20(21-7-4-3-5-8-21)30-27(35)26-12-11-25(36-26)24-13-14-29-28(32-24)31-22-9-6-10-23(19-22)34-17-15-33(2)16-18-34;1-19(20-6-3-2-4-7-20)29-26(33)25-11-10-24(35-25)23-12-13-28-27(31-23)30-21-8-5-9-22(18-21)32-14-16-34-17-15-32/h4-14,16,18,20,24H,15,17,19H2,1-3H3,(H,31,36)(H,30,32,33);3-14,19-20H,15-18H2,1-2H3,(H,30,35)(H,29,31,32);2-13,18-19H,14-17H2,1H3,(H,29,33)(H,28,30,31)/t20-,24?;20-;19-/m111/s1
InChIKeyLMVOFNMRULCELK-YMFYLTBYSA-N
XLogP16.05
TPSA226.16 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds22
Heavy Atoms108
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001496.95
LogP ≤ 516.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Analyze 5-[2-[3-[3-(dimethylamino)pyrrolidin-1-yl]anilino]pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide;5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide;5-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide with MolForge

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Related Compounds

Bis(8-benzyl-8-(dimethylamino)-3-(2-morpholin-4-ylpyrimidin-5-yl)-1,3-diazaspiro[4.5]decan-2-one);bis(8-benzyl-8-(dimethylamino)-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one);8-(dimethylamino)-3-[2-(4-fluorophenyl)pyrimidin-5-yl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one;4-[8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-3,5-difluorobenzamide;4-[8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-3-fluorobenzamide;8-(dimethylamino)-8-phenyl-3-(2-pyridin-2-ylpyrimidin-5-yl)-1,3-diazaspiro[4.5]decan-2-one;bis(8-(dimethylamino)-8-thiophen-2-yl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one)
CID 159639226
5-[2-(methylamino)pyrimidin-4-yl]-N-(2-morpholin-4-yl-2-phenylethyl)thiophene-2-carboxamide
CID 11604229
N-[[3-(methanesulfonamido)phenyl]methyl]-5-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide
CID 16036684
N-[(3-acetamidophenyl)methyl]-5-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide
CID 16036695
N-[[3-(dimethylamino)phenyl]methyl]-5-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide
CID 16036783
5-[2-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]anilino]pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide
CID 16666650
5-tert-butyl-N-[4-methyl-3-[[5-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrimidin-4-yl]amino]phenyl]thiophene-2-carboxamide
CID 24742435
[2-[5-Methyl-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-benzothiophen-5-yl]-morpholin-4-ylmethanone
CID 25256424
5-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide
CID 59468365
5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide
CID 59468480
5-[2-[3-[3-(dimethylamino)pyrrolidin-1-yl]anilino]pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide
CID 59468498
5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]thiophene-2-carboxamide
CID 59777073

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-[3-(dimethylamino)pyrrolidin-1-yl]anilino]pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide;5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide;5-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide?
The IUPAC name of 5-[2-[3-[3-(dimethylamino)pyrrolidin-1-yl]anilino]pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide;5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide;5-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide (CID 159396922) is 5-[2-[3-[3-(dimethylamino)pyrrolidin-1-yl]anilino]pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide;5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide;5-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[2-[3-[3-(dimethylamino)pyrrolidin-1-yl]anilino]pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide;5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide;5-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide?
The canonical SMILES for 5-[2-[3-[3-(dimethylamino)pyrrolidin-1-yl]anilino]pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide;5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide;5-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide is C[C@@H](NC(=O)c1ccc(-c2ccnc(Nc3cccc(N4CCC(N(C)C)C4)c3)n2)s1)c1ccccc1.C[C@@H](NC(=O)c1ccc(-c2ccnc(Nc3cccc(N4CCN(C)CC4)c3)n2)s1)c1ccccc1.C[C@@H](NC(=O)c1ccc(-c2ccnc(Nc3cccc(N4CCOCC4)c3)n2)s1)c1ccccc1.
What is the InChIKey of 5-[2-[3-[3-(dimethylamino)pyrrolidin-1-yl]anilino]pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide;5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide;5-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide?
The InChIKey is LMVOFNMRULCELK-YMFYLTBYSA-N. The full InChI is InChI=1S/C29H32N6OS.C28H30N6OS.C27H27N5O2S/c1-20(21-8-5-4-6-9-21)31-28(36)27-13-12-26(37-27)25-14-16-30-29(33-25)32-22-10-7-11-23(18-22)35-17-15-24(19-35)34(2)3;1-20(21-7-4-3-5-8-21)30-27(35)26-12-11-25(36-26)24-13-14-29-28(32-24)31-22-9-6-10-23(19-22)34-17-15-33(2)16-18-34;1-19(20-6-3-2-4-7-20)29-26(33)25-11-10-24(35-25)23-12-13-28-27(31-23)30-21-8-5-9-22(18-21)32-14-16-34-17-15-32/h4-14,16,18,20,24H,15,17,19H2,1-3H3,(H,31,36)(H,30,32,33);3-14,19-20H,15-18H2,1-2H3,(H,30,35)(H,29,31,32);2-13,18-19H,14-17H2,1H3,(H,29,33)(H,28,30,31)/t20-,24?;20-;19-/m111/s1.
What are the key properties of 5-[2-[3-[3-(dimethylamino)pyrrolidin-1-yl]anilino]pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide;5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide;5-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide?
5-[2-[3-[3-(dimethylamino)pyrrolidin-1-yl]anilino]pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide;5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide;5-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide has a molecular weight of 1496.95 g/mol, XLogP of 16.05, 22 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-[3-(dimethylamino)pyrrolidin-1-yl]anilino]pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide;5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide;5-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide is sourced from PubChem (CID 159396922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).