S-[2-(dimethylamino)ethyl] 3-[[4-[5-(2,6-dimethylphenyl)thiophen-2-yl]pyrimidin-2-yl]amino]benzenecarbothioate;[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-[3-[[4-[5-(2-ethylphenyl)thiophen-2-yl]pyrimidin-2-yl]amino]phenyl]methanone;4-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-N-methylbenzamide;[4-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]phenyl]-morpholin-4-ylmethanone;1-[3-[[4-[5-(2-propan-2-yloxyphenyl)thiophen-2-yl]pyrimidin-2-yl]amino]phenyl]ethanol

C134H137N21O9S6 — CID 160771035

IUPACS-[2-(dimethylamino)ethyl] 3-[[4-[5-(2,6-dimethylphenyl)thiophen-2-yl]pyrimidin-2-yl]amino]benzenecarbothioate;[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-[3-[[4-[5-(2-ethylphenyl)thiophen-2-yl]pyrimidin-2-yl]amino]phenyl]methanone;4-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-N-methylbenzamide;[4-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]phenyl]-morpholin-4-ylmethanone;1-[3-[[4-[5-(2-propan-2-yloxyphenyl)thiophen-2-yl]pyrimidin-2-yl]amino]phenyl]ethanol
SMILESCC(C)Oc1ccccc1-c1ccc(-c2ccnc(Nc3cccc(C(C)O)c3)n2)s1.CC(O)c1cccc(Nc2nccc(-c3ccc(-c4ccc(C(=O)N5CCOCC5)cc4)s3)n2)c1.CCc1ccccc1-c1ccc(-c2ccnc(Nc3cccc(C(=O)N4CCN(CCN(C)C)CC4)c3)n2)s1.CNC(=O)c1ccc(-c2ccc(-c3ccnc(Nc4cccc(C(C)O)c4)n3)s2)cc1.Cc1cccc(C)c1-c1ccc(-c2ccnc(Nc3cccc(C(=O)SCCN(C)C)c3)n2)s1
InChIInChI=1S/C31H36N6OS.C27H26N4O3S.C27H28N4OS2.C25H25N3O2S.C24H22N4O2S/c1-4-23-8-5-6-11-26(23)28-12-13-29(39-28)27-14-15-32-31(34-27)33-25-10-7-9-24(22-25)30(38)37-20-18-36(19-21-37)17-16-35(2)3;1-18(32)21-3-2-4-22(17-21)29-27-28-12-11-23(30-27)25-10-9-24(35-25)19-5-7-20(8-6-19)26(33)31-13-15-34-16-14-31;1-18-7-5-8-19(2)25(18)24-12-11-23(34-24)22-13-14-28-27(30-22)29-21-10-6-9-20(17-21)26(32)33-16-15-31(3)4;1-16(2)30-22-10-5-4-9-20(22)23-11-12-24(31-23)21-13-14-26-25(28-21)27-19-8-6-7-18(15-19)17(3)29;1-15(29)18-4-3-5-19(14-18)27-24-26-13-12-20(28-24)22-11-10-21(31-22)16-6-8-17(9-7-16)23(30)25-2/h5-15,22H,4,16-21H2,1-3H3,(H,32,33,34);2-12,17-18,32H,13-16H2,1H3,(H,28,29,30);5-14,17H,15-16H2,1-4H3,(H,28,29,30);4-17,29H,1-3H3,(H,26,27,28);3-15,29H,1-2H3,(H,25,30)(H,26,27,28)
InChIKeyRZHYLLRFVPPRKE-UHFFFAOYSA-N
MW2378.11 g/mol
LogP28.79
Rot. Bonds36

About S-[2-(dimethylamino)ethyl] 3-[[4-[5-(2,6-dimethylphenyl)thiophen-2-yl]pyrimidin-2-yl]amino]benzenecarbothioate;[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-[3-[[4-[5-(2-ethylphenyl)thiophen-2-yl]pyrimidin-2-yl]amino]phenyl]methanone;4-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-N-methylbenzamide;[4-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]phenyl]-morpholin-4-ylmethanone;1-[3-[[4-[5-(2-propan-2-yloxyphenyl)thiophen-2-yl]pyrimidin-2-yl]amino]phenyl]ethanol

S-[2-(dimethylamino)ethyl] 3-[[4-[5-(2,6-dimethylphenyl)thiophen-2-yl]pyrimidin-2-yl]amino]benzenecarbothioate;[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-[3-[[4-[5-(2-ethylphenyl)thiophen-2-yl]pyrimidin-2-yl]amino]phenyl]methanone;4-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-N-methylbenzamide;[4-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]phenyl]-morpholin-4-ylmethanone;1-[3-[[4-[5-(2-propan-2-yloxyphenyl)thiophen-2-yl]pyrimidin-2-yl]amino]phenyl]ethanol (PubChem CID 160771035) has the molecular formula C134H137N21O9S6 and a molecular weight of 2378.11 g/mol. Its IUPAC name is S-[2-(dimethylamino)ethyl] 3-[[4-[5-(2,6-dimethylphenyl)thiophen-2-yl]pyrimidin-2-yl]amino]benzenecarbothioate;[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-[3-[[4-[5-(2-ethylphenyl)thiophen-2-yl]pyrimidin-2-yl]amino]phenyl]methanone;4-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-N-methylbenzamide;[4-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]phenyl]-morpholin-4-ylmethanone;1-[3-[[4-[5-(2-propan-2-yloxyphenyl)thiophen-2-yl]pyrimidin-2-yl]amino]phenyl]ethanol.

Molecular Properties

Compound NameS-[2-(dimethylamino)ethyl] 3-[[4-[5-(2,6-dimethylphenyl)thiophen-2-yl]pyrimidin-2-yl]amino]benzenecarbothioate;[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-[3-[[4-[5-(2-ethylphenyl)thiophen-2-yl]pyrimidin-2-yl]amino]phenyl]methanone;4-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-N-methylbenzamide;[4-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]phenyl]-morpholin-4-ylmethanone;1-[3-[[4-[5-(2-propan-2-yloxyphenyl)thiophen-2-yl]pyrimidin-2-yl]amino]phenyl]ethanol
PubChem CID160771035
Molecular FormulaC134H137N21O9S6
Molecular Weight2378.11 g/mol
Exact Mass2375.92
IUPAC NameS-[2-(dimethylamino)ethyl] 3-[[4-[5-(2,6-dimethylphenyl)thiophen-2-yl]pyrimidin-2-yl]amino]benzenecarbothioate;[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-[3-[[4-[5-(2-ethylphenyl)thiophen-2-yl]pyrimidin-2-yl]amino]phenyl]methanone;4-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-N-methylbenzamide;[4-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]phenyl]-morpholin-4-ylmethanone;1-[3-[[4-[5-(2-propan-2-yloxyphenyl)thiophen-2-yl]pyrimidin-2-yl]amino]phenyl]ethanol
SMILESCC(C)Oc1ccccc1-c1ccc(-c2ccnc(Nc3cccc(C(C)O)c3)n2)s1.CC(O)c1cccc(Nc2nccc(-c3ccc(-c4ccc(C(=O)N5CCOCC5)cc4)s3)n2)c1.CCc1ccccc1-c1ccc(-c2ccnc(Nc3cccc(C(=O)N4CCN(CCN(C)C)CC4)c3)n2)s1.CNC(=O)c1ccc(-c2ccc(-c3ccnc(Nc4cccc(C(C)O)c4)n3)s2)cc1.Cc1cccc(C)c1-c1ccc(-c2ccnc(Nc3cccc(C(=O)SCCN(C)C)c3)n2)s1
InChIInChI=1S/C31H36N6OS.C27H26N4O3S.C27H28N4OS2.C25H25N3O2S.C24H22N4O2S/c1-4-23-8-5-6-11-26(23)28-12-13-29(39-28)27-14-15-32-31(34-27)33-25-10-7-9-24(22-25)30(38)37-20-18-36(19-21-37)17-16-35(2)3;1-18(32)21-3-2-4-22(17-21)29-27-28-12-11-23(30-27)25-10-9-24(35-25)19-5-7-20(8-6-19)26(33)31-13-15-34-16-14-31;1-18-7-5-8-19(2)25(18)24-12-11-23(34-24)22-13-14-28-27(30-22)29-21-10-6-9-20(17-21)26(32)33-16-15-31(3)4;1-16(2)30-22-10-5-4-9-20(22)23-11-12-24(31-23)21-13-14-26-25(28-21)27-19-8-6-7-18(15-19)17(3)29;1-15(29)18-4-3-5-19(14-18)27-24-26-13-12-20(28-24)22-11-10-21(31-22)16-6-8-17(9-7-16)23(30)25-2/h5-15,22H,4,16-21H2,1-3H3,(H,32,33,34);2-12,17-18,32H,13-16H2,1H3,(H,28,29,30);5-14,17H,15-16H2,1-4H3,(H,28,29,30);4-17,29H,1-3H3,(H,26,27,28);3-15,29H,1-2H3,(H,25,30)(H,26,27,28)
InChIKeyRZHYLLRFVPPRKE-UHFFFAOYSA-N
XLogP28.79
TPSA364.71 Ų
H-Bond Donors9
H-Bond Acceptors33
Rotatable Bonds36
Heavy Atoms170
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002378.11
LogP ≤ 528.79
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-[2-(dimethylamino)ethyl] 3-[[4-[5-(2,6-dimethylphenyl)thiophen-2-yl]pyrimidin-2-yl]amino]benzenecarbothioate;[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-[3-[[4-[5-(2-ethylphenyl)thiophen-2-yl]pyrimidin-2-yl]amino]phenyl]methanone;4-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-N-methylbenzamide;[4-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]phenyl]-morpholin-4-ylmethanone;1-[3-[[4-[5-(2-propan-2-yloxyphenyl)thiophen-2-yl]pyrimidin-2-yl]amino]phenyl]ethanol with MolForge

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Related Compounds

1-[3-[[4-[5-(2-propan-2-yloxyphenyl)thiophen-2-yl]pyrimidin-2-yl]amino]phenyl]ethanol
CID 59468520
[3-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-[4-(2-hydroperoxyethyl)piperazin-1-yl]methanone
CID 59468398
N'-ethyl-4-[2-[4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]benzohydrazide
CID 178034949
ethane;N-[[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methyl]cyclohepta-1,3,6-triene-1-carboxamide
CID 143454119
N-benzyl-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-methylthiophene-2-carboxamide
CID 59468621
N-[4-[2-[3-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]acetamide
CID 24877098
5-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-N-[(1R)-1-phenylethyl]thiophene-2-carboxamide
CID 59468365
[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-morpholin-4-ylmethanone
CID 100779117
5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]thiophene-2-carboxamide
CID 59468445
N-[3-(morpholine-4-carbonyl)phenyl]-2-(2-propan-2-yloxyanilino)acetamide
CID 54830960
5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-prop-2-ynylthiophene-2-carboxamide
CID 59468538
N-methyl-3-[[2-[4-(morpholine-4-carbonyl)anilino]acetyl]amino]benzamide
CID 54832192

Frequently Asked Questions

What is the IUPAC name of S-[2-(dimethylamino)ethyl] 3-[[4-[5-(2,6-dimethylphenyl)thiophen-2-yl]pyrimidin-2-yl]amino]benzenecarbothioate;[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-[3-[[4-[5-(2-ethylphenyl)thiophen-2-yl]pyrimidin-2-yl]amino]phenyl]methanone;4-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-N-methylbenzamide;[4-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]phenyl]-morpholin-4-ylmethanone;1-[3-[[4-[5-(2-propan-2-yloxyphenyl)thiophen-2-yl]pyrimidin-2-yl]amino]phenyl]ethanol?
The IUPAC name of S-[2-(dimethylamino)ethyl] 3-[[4-[5-(2,6-dimethylphenyl)thiophen-2-yl]pyrimidin-2-yl]amino]benzenecarbothioate;[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-[3-[[4-[5-(2-ethylphenyl)thiophen-2-yl]pyrimidin-2-yl]amino]phenyl]methanone;4-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-N-methylbenzamide;[4-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]phenyl]-morpholin-4-ylmethanone;1-[3-[[4-[5-(2-propan-2-yloxyphenyl)thiophen-2-yl]pyrimidin-2-yl]amino]phenyl]ethanol (CID 160771035) is S-[2-(dimethylamino)ethyl] 3-[[4-[5-(2,6-dimethylphenyl)thiophen-2-yl]pyrimidin-2-yl]amino]benzenecarbothioate;[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-[3-[[4-[5-(2-ethylphenyl)thiophen-2-yl]pyrimidin-2-yl]amino]phenyl]methanone;4-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-N-methylbenzamide;[4-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]phenyl]-morpholin-4-ylmethanone;1-[3-[[4-[5-(2-propan-2-yloxyphenyl)thiophen-2-yl]pyrimidin-2-yl]amino]phenyl]ethanol.
What is the SMILES notation for S-[2-(dimethylamino)ethyl] 3-[[4-[5-(2,6-dimethylphenyl)thiophen-2-yl]pyrimidin-2-yl]amino]benzenecarbothioate;[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-[3-[[4-[5-(2-ethylphenyl)thiophen-2-yl]pyrimidin-2-yl]amino]phenyl]methanone;4-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-N-methylbenzamide;[4-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]phenyl]-morpholin-4-ylmethanone;1-[3-[[4-[5-(2-propan-2-yloxyphenyl)thiophen-2-yl]pyrimidin-2-yl]amino]phenyl]ethanol?
The canonical SMILES for S-[2-(dimethylamino)ethyl] 3-[[4-[5-(2,6-dimethylphenyl)thiophen-2-yl]pyrimidin-2-yl]amino]benzenecarbothioate;[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-[3-[[4-[5-(2-ethylphenyl)thiophen-2-yl]pyrimidin-2-yl]amino]phenyl]methanone;4-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-N-methylbenzamide;[4-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]phenyl]-morpholin-4-ylmethanone;1-[3-[[4-[5-(2-propan-2-yloxyphenyl)thiophen-2-yl]pyrimidin-2-yl]amino]phenyl]ethanol is CC(C)Oc1ccccc1-c1ccc(-c2ccnc(Nc3cccc(C(C)O)c3)n2)s1.CC(O)c1cccc(Nc2nccc(-c3ccc(-c4ccc(C(=O)N5CCOCC5)cc4)s3)n2)c1.CCc1ccccc1-c1ccc(-c2ccnc(Nc3cccc(C(=O)N4CCN(CCN(C)C)CC4)c3)n2)s1.CNC(=O)c1ccc(-c2ccc(-c3ccnc(Nc4cccc(C(C)O)c4)n3)s2)cc1.Cc1cccc(C)c1-c1ccc(-c2ccnc(Nc3cccc(C(=O)SCCN(C)C)c3)n2)s1.
What is the InChIKey of S-[2-(dimethylamino)ethyl] 3-[[4-[5-(2,6-dimethylphenyl)thiophen-2-yl]pyrimidin-2-yl]amino]benzenecarbothioate;[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-[3-[[4-[5-(2-ethylphenyl)thiophen-2-yl]pyrimidin-2-yl]amino]phenyl]methanone;4-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-N-methylbenzamide;[4-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]phenyl]-morpholin-4-ylmethanone;1-[3-[[4-[5-(2-propan-2-yloxyphenyl)thiophen-2-yl]pyrimidin-2-yl]amino]phenyl]ethanol?
The InChIKey is RZHYLLRFVPPRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6OS.C27H26N4O3S.C27H28N4OS2.C25H25N3O2S.C24H22N4O2S/c1-4-23-8-5-6-11-26(23)28-12-13-29(39-28)27-14-15-32-31(34-27)33-25-10-7-9-24(22-25)30(38)37-20-18-36(19-21-37)17-16-35(2)3;1-18(32)21-3-2-4-22(17-21)29-27-28-12-11-23(30-27)25-10-9-24(35-25)19-5-7-20(8-6-19)26(33)31-13-15-34-16-14-31;1-18-7-5-8-19(2)25(18)24-12-11-23(34-24)22-13-14-28-27(30-22)29-21-10-6-9-20(17-21)26(32)33-16-15-31(3)4;1-16(2)30-22-10-5-4-9-20(22)23-11-12-24(31-23)21-13-14-26-25(28-21)27-19-8-6-7-18(15-19)17(3)29;1-15(29)18-4-3-5-19(14-18)27-24-26-13-12-20(28-24)22-11-10-21(31-22)16-6-8-17(9-7-16)23(30)25-2/h5-15,22H,4,16-21H2,1-3H3,(H,32,33,34);2-12,17-18,32H,13-16H2,1H3,(H,28,29,30);5-14,17H,15-16H2,1-4H3,(H,28,29,30);4-17,29H,1-3H3,(H,26,27,28);3-15,29H,1-2H3,(H,25,30)(H,26,27,28).
What are the key properties of S-[2-(dimethylamino)ethyl] 3-[[4-[5-(2,6-dimethylphenyl)thiophen-2-yl]pyrimidin-2-yl]amino]benzenecarbothioate;[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-[3-[[4-[5-(2-ethylphenyl)thiophen-2-yl]pyrimidin-2-yl]amino]phenyl]methanone;4-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-N-methylbenzamide;[4-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]phenyl]-morpholin-4-ylmethanone;1-[3-[[4-[5-(2-propan-2-yloxyphenyl)thiophen-2-yl]pyrimidin-2-yl]amino]phenyl]ethanol?
S-[2-(dimethylamino)ethyl] 3-[[4-[5-(2,6-dimethylphenyl)thiophen-2-yl]pyrimidin-2-yl]amino]benzenecarbothioate;[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-[3-[[4-[5-(2-ethylphenyl)thiophen-2-yl]pyrimidin-2-yl]amino]phenyl]methanone;4-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-N-methylbenzamide;[4-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]phenyl]-morpholin-4-ylmethanone;1-[3-[[4-[5-(2-propan-2-yloxyphenyl)thiophen-2-yl]pyrimidin-2-yl]amino]phenyl]ethanol has a molecular weight of 2378.11 g/mol, XLogP of 28.79, 36 rotatable bonds, 9 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(dimethylamino)ethyl] 3-[[4-[5-(2,6-dimethylphenyl)thiophen-2-yl]pyrimidin-2-yl]amino]benzenecarbothioate;[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-[3-[[4-[5-(2-ethylphenyl)thiophen-2-yl]pyrimidin-2-yl]amino]phenyl]methanone;4-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-N-methylbenzamide;[4-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]phenyl]-morpholin-4-ylmethanone;1-[3-[[4-[5-(2-propan-2-yloxyphenyl)thiophen-2-yl]pyrimidin-2-yl]amino]phenyl]ethanol is sourced from PubChem (CID 160771035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).