2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(1,3-thiazol-4-yl)anilino]pyrimidine-5-carboxamide;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[4-(1,3-thiazol-4-yl)anilino]pyrimidin-2-yl]amino]-1,2-dimethylcyclohexyl]carbamate;2-methylsulfanyl-4-[4-(1,3-thiazol-4-yl)anilino]pyrimidine-5-carboxamide

C73H93N21O7S4 — CID 159671339

IUPAC2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(1,3-thiazol-4-yl)anilino]pyrimidine-5-carboxamide;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[4-(1,3-thiazol-4-yl)anilino]pyrimidin-2-yl]amino]-1,2-dimethylcyclohexyl]carbamate;2-methylsulfanyl-4-[4-(1,3-thiazol-4-yl)anilino]pyrimidine-5-carboxamide
SMILESCC(C)(C)OC(=O)N[C@@]1(C)CCCC[C@@]1(C)Nc1ncc(C(N)=O)c(Nc2ccc(-c3cscn3)cc2)n1.CC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1N.CSc1ncc(C(N)=O)c(Nc2ccc(-c3cscn3)cc2)n1.NC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1ccc(-c2cscn2)cc1
InChIInChI=1S/C27H35N7O3S.C20H23N7OS.C15H13N5OS2.C11H22N2O2/c1-25(2,3)37-24(36)34-27(5)13-7-6-12-26(27,4)33-23-29-14-19(21(28)35)22(32-23)31-18-10-8-17(9-11-18)20-15-38-16-30-20;21-15-3-1-2-4-16(15)26-20-23-9-14(18(22)28)19(27-20)25-13-7-5-12(6-8-13)17-10-29-11-24-17;1-22-15-17-6-11(13(16)21)14(20-15)19-10-4-2-9(3-5-10)12-7-23-8-18-12;1-11(2,3)15-10(14)13-9-7-5-4-6-8(9)12/h8-11,14-16H,6-7,12-13H2,1-5H3,(H2,28,35)(H,34,36)(H2,29,31,32,33);5-11,15-16H,1-4,21H2,(H2,22,28)(H2,23,25,26,27);2-8H,1H3,(H2,16,21)(H,17,19,20);8-9H,4-7,12H2,1-3H3,(H,13,14)/t26-,27+;15-,16+;;8-,9+/m10.1/s1
InChIKeyMUANNEYGECUBJA-MDAPCTPQSA-N
MW1504.95 g/mol
LogP13.54
Rot. Bonds19

About 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(1,3-thiazol-4-yl)anilino]pyrimidine-5-carboxamide;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[4-(1,3-thiazol-4-yl)anilino]pyrimidin-2-yl]amino]-1,2-dimethylcyclohexyl]carbamate;2-methylsulfanyl-4-[4-(1,3-thiazol-4-yl)anilino]pyrimidine-5-carboxamide

2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(1,3-thiazol-4-yl)anilino]pyrimidine-5-carboxamide;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[4-(1,3-thiazol-4-yl)anilino]pyrimidin-2-yl]amino]-1,2-dimethylcyclohexyl]carbamate;2-methylsulfanyl-4-[4-(1,3-thiazol-4-yl)anilino]pyrimidine-5-carboxamide (PubChem CID 159671339) has the molecular formula C73H93N21O7S4 and a molecular weight of 1504.95 g/mol. Its IUPAC name is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(1,3-thiazol-4-yl)anilino]pyrimidine-5-carboxamide;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[4-(1,3-thiazol-4-yl)anilino]pyrimidin-2-yl]amino]-1,2-dimethylcyclohexyl]carbamate;2-methylsulfanyl-4-[4-(1,3-thiazol-4-yl)anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(1,3-thiazol-4-yl)anilino]pyrimidine-5-carboxamide;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[4-(1,3-thiazol-4-yl)anilino]pyrimidin-2-yl]amino]-1,2-dimethylcyclohexyl]carbamate;2-methylsulfanyl-4-[4-(1,3-thiazol-4-yl)anilino]pyrimidine-5-carboxamide
PubChem CID159671339
Molecular FormulaC73H93N21O7S4
Molecular Weight1504.95 g/mol
Exact Mass1503.64
IUPAC Name2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(1,3-thiazol-4-yl)anilino]pyrimidine-5-carboxamide;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[4-(1,3-thiazol-4-yl)anilino]pyrimidin-2-yl]amino]-1,2-dimethylcyclohexyl]carbamate;2-methylsulfanyl-4-[4-(1,3-thiazol-4-yl)anilino]pyrimidine-5-carboxamide
SMILESCC(C)(C)OC(=O)N[C@@]1(C)CCCC[C@@]1(C)Nc1ncc(C(N)=O)c(Nc2ccc(-c3cscn3)cc2)n1.CC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1N.CSc1ncc(C(N)=O)c(Nc2ccc(-c3cscn3)cc2)n1.NC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1ccc(-c2cscn2)cc1
InChIInChI=1S/C27H35N7O3S.C20H23N7OS.C15H13N5OS2.C11H22N2O2/c1-25(2,3)37-24(36)34-27(5)13-7-6-12-26(27,4)33-23-29-14-19(21(28)35)22(32-23)31-18-10-8-17(9-11-18)20-15-38-16-30-20;21-15-3-1-2-4-16(15)26-20-23-9-14(18(22)28)19(27-20)25-13-7-5-12(6-8-13)17-10-29-11-24-17;1-22-15-17-6-11(13(16)21)14(20-15)19-10-4-2-9(3-5-10)12-7-23-8-18-12;1-11(2,3)15-10(14)13-9-7-5-4-6-8(9)12/h8-11,14-16H,6-7,12-13H2,1-5H3,(H2,28,35)(H,34,36)(H2,29,31,32,33);5-11,15-16H,1-4,21H2,(H2,22,28)(H2,23,25,26,27);2-8H,1H3,(H2,16,21)(H,17,19,20);8-9H,4-7,12H2,1-3H3,(H,13,14)/t26-,27+;15-,16+;;8-,9+/m10.1/s1
InChIKeyMUANNEYGECUBJA-MDAPCTPQSA-N
XLogP13.54
TPSA434.13 Ų
H-Bond Donors12
H-Bond Acceptors27
Rotatable Bonds19
Heavy Atoms105
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001504.95
LogP ≤ 513.54
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1027

Analyze 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(1,3-thiazol-4-yl)anilino]pyrimidine-5-carboxamide;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[4-(1,3-thiazol-4-yl)anilino]pyrimidin-2-yl]amino]-1,2-dimethylcyclohexyl]carbamate;2-methylsulfanyl-4-[4-(1,3-thiazol-4-yl)anilino]pyrimidine-5-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

US9579320, Example 9
CID 59199686
tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[3-fluoro-4-(1,3-thiazol-4-yl)anilino]pyrimidin-2-yl]amino]cyclohexyl]carbamate
CID 59199510
tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[3-(1,3-thiazol-4-yl)anilino]pyrimidin-2-yl]amino]cyclohexyl]carbamate
CID 59199887
tert-butyl N-[(1S)-2-[[5-carbamoyl-4-[4-(1,3-thiazol-4-yl)anilino]pyrimidin-2-yl]amino]-1-methylcyclohex-2-en-1-yl]carbamate
CID 67679364
tert-butyl N-[(1R,2R)-2-[[5-carbamoyl-4-[4-(1,3-thiazol-4-yl)anilino]pyrimidin-2-yl]amino]-1-ethenylcyclohexyl]carbamate
CID 143890517
tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[3-(1,3-thiazol-4-yl)anilino]pyrimidin-2-yl]amino]-3-methylcyclohexyl]carbamate
CID 143890670
8-(2-methoxypyrimidin-5-yl)-3-[(1S)-1-[[2-methyl-5-(1,3-thiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[[5-(2-methoxy-1,3-thiazol-4-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-8-(1-methyl-6-oxo-3-pyridinyl)-2-phenylisoquinolin-1-one;8-(1-methyl-6-oxo-3-pyridinyl)-3-[(1S)-1-[[2-methyl-5-(1,3-thiazol-4-yl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one
CID 157223195
N-benzyl-2-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide;N-benzyl-2-(pyrimidin-4-ylmethyl)-1,3-thiazole-4-carboxamide;N,2-dibenzyl-1,3-thiazole-4-carboxamide;methane
CID 157836644
N-benzyl-2-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide;N-benzyl-2-(pyrimidin-4-ylmethyl)-1,3-thiazole-4-carboxamide;N-[(4-methylphenyl)methyl]-2-(pyrimidin-4-ylmethyl)-1,3-thiazole-4-carboxamide
CID 158711442
tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;ethyl 4-(3-iodoanilino)-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylsulfanyl-4-[3-(1,3-thiazol-4-yl)anilino]pyrimidine-5-carboxylate;2-methylsulfanyl-4-[3-(1,3-thiazol-4-yl)anilino]pyrimidine-5-carboxamide;2-methylsulfanyl-4-[3-(1,3-thiazol-4-yl)anilino]pyrimidine-5-carboxylic acid;tributyl(1,3-thiazol-4-yl)stannane
CID 159089053
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(1,3-thiazol-4-yl)anilino]pyrimidine-5-carboxamide;tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[3-(1,3-thiazol-4-yl)anilino]pyrimidin-2-yl]amino]cyclohexyl]carbamate
CID 159345375
N-benzyl-2-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide;N-benzyl-2-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide;N-benzyl-2-(pyrimidin-4-ylmethyl)-1,3-thiazole-4-carboxamide;N,2-dibenzyl-1,3-thiazole-4-carboxamide;N-[(4-methylphenyl)methyl]-2-(pyrimidin-4-ylmethyl)-1,3-thiazole-4-carboxamide
CID 159420920

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(1,3-thiazol-4-yl)anilino]pyrimidine-5-carboxamide;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[4-(1,3-thiazol-4-yl)anilino]pyrimidin-2-yl]amino]-1,2-dimethylcyclohexyl]carbamate;2-methylsulfanyl-4-[4-(1,3-thiazol-4-yl)anilino]pyrimidine-5-carboxamide?
The IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(1,3-thiazol-4-yl)anilino]pyrimidine-5-carboxamide;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[4-(1,3-thiazol-4-yl)anilino]pyrimidin-2-yl]amino]-1,2-dimethylcyclohexyl]carbamate;2-methylsulfanyl-4-[4-(1,3-thiazol-4-yl)anilino]pyrimidine-5-carboxamide (CID 159671339) is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(1,3-thiazol-4-yl)anilino]pyrimidine-5-carboxamide;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[4-(1,3-thiazol-4-yl)anilino]pyrimidin-2-yl]amino]-1,2-dimethylcyclohexyl]carbamate;2-methylsulfanyl-4-[4-(1,3-thiazol-4-yl)anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(1,3-thiazol-4-yl)anilino]pyrimidine-5-carboxamide;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[4-(1,3-thiazol-4-yl)anilino]pyrimidin-2-yl]amino]-1,2-dimethylcyclohexyl]carbamate;2-methylsulfanyl-4-[4-(1,3-thiazol-4-yl)anilino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(1,3-thiazol-4-yl)anilino]pyrimidine-5-carboxamide;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[4-(1,3-thiazol-4-yl)anilino]pyrimidin-2-yl]amino]-1,2-dimethylcyclohexyl]carbamate;2-methylsulfanyl-4-[4-(1,3-thiazol-4-yl)anilino]pyrimidine-5-carboxamide is CC(C)(C)OC(=O)N[C@@]1(C)CCCC[C@@]1(C)Nc1ncc(C(N)=O)c(Nc2ccc(-c3cscn3)cc2)n1.CC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1N.CSc1ncc(C(N)=O)c(Nc2ccc(-c3cscn3)cc2)n1.NC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1ccc(-c2cscn2)cc1.
What is the InChIKey of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(1,3-thiazol-4-yl)anilino]pyrimidine-5-carboxamide;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[4-(1,3-thiazol-4-yl)anilino]pyrimidin-2-yl]amino]-1,2-dimethylcyclohexyl]carbamate;2-methylsulfanyl-4-[4-(1,3-thiazol-4-yl)anilino]pyrimidine-5-carboxamide?
The InChIKey is MUANNEYGECUBJA-MDAPCTPQSA-N. The full InChI is InChI=1S/C27H35N7O3S.C20H23N7OS.C15H13N5OS2.C11H22N2O2/c1-25(2,3)37-24(36)34-27(5)13-7-6-12-26(27,4)33-23-29-14-19(21(28)35)22(32-23)31-18-10-8-17(9-11-18)20-15-38-16-30-20;21-15-3-1-2-4-16(15)26-20-23-9-14(18(22)28)19(27-20)25-13-7-5-12(6-8-13)17-10-29-11-24-17;1-22-15-17-6-11(13(16)21)14(20-15)19-10-4-2-9(3-5-10)12-7-23-8-18-12;1-11(2,3)15-10(14)13-9-7-5-4-6-8(9)12/h8-11,14-16H,6-7,12-13H2,1-5H3,(H2,28,35)(H,34,36)(H2,29,31,32,33);5-11,15-16H,1-4,21H2,(H2,22,28)(H2,23,25,26,27);2-8H,1H3,(H2,16,21)(H,17,19,20);8-9H,4-7,12H2,1-3H3,(H,13,14)/t26-,27+;15-,16+;;8-,9+/m10.1/s1.
What are the key properties of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(1,3-thiazol-4-yl)anilino]pyrimidine-5-carboxamide;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[4-(1,3-thiazol-4-yl)anilino]pyrimidin-2-yl]amino]-1,2-dimethylcyclohexyl]carbamate;2-methylsulfanyl-4-[4-(1,3-thiazol-4-yl)anilino]pyrimidine-5-carboxamide?
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(1,3-thiazol-4-yl)anilino]pyrimidine-5-carboxamide;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[4-(1,3-thiazol-4-yl)anilino]pyrimidin-2-yl]amino]-1,2-dimethylcyclohexyl]carbamate;2-methylsulfanyl-4-[4-(1,3-thiazol-4-yl)anilino]pyrimidine-5-carboxamide has a molecular weight of 1504.95 g/mol, XLogP of 13.54, 19 rotatable bonds, 12 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(1,3-thiazol-4-yl)anilino]pyrimidine-5-carboxamide;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[4-(1,3-thiazol-4-yl)anilino]pyrimidin-2-yl]amino]-1,2-dimethylcyclohexyl]carbamate;2-methylsulfanyl-4-[4-(1,3-thiazol-4-yl)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 159671339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).