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

C45H54N14O4S2 — CID 160509453

IUPAC2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(1,3-thiazol-5-yl)anilino]pyrimidine-5-carboxamide;tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[4-(1,3-thiazol-5-yl)anilino]pyrimidin-2-yl]amino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1Nc1ncc(C(N)=O)c(Nc2ccc(-c3cncs3)cc2)n1.NC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1ccc(-c2cncs2)cc1
InChIInChI=1S/C25H31N7O3S.C20H23N7OS/c1-25(2,3)35-24(34)31-19-7-5-4-6-18(19)30-23-28-12-17(21(26)33)22(32-23)29-16-10-8-15(9-11-16)20-13-27-14-36-20;21-15-3-1-2-4-16(15)26-20-24-9-14(18(22)28)19(27-20)25-13-7-5-12(6-8-13)17-10-23-11-29-17/h8-14,18-19H,4-7H2,1-3H3,(H2,26,33)(H,31,34)(H2,28,29,30,32);5-11,15-16H,1-4,21H2,(H2,22,28)(H2,24,25,26,27)/t18-,19+;15-,16+/m10/s1
InChIKeyQSVSRWLMINYJMG-QVTKLOAVSA-N
MW919.15 g/mol
LogP7.81
Rot. Bonds13

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

2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(1,3-thiazol-5-yl)anilino]pyrimidine-5-carboxamide;tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[4-(1,3-thiazol-5-yl)anilino]pyrimidin-2-yl]amino]cyclohexyl]carbamate (PubChem CID 160509453) has the molecular formula C45H54N14O4S2 and a molecular weight of 919.15 g/mol. Its IUPAC name is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(1,3-thiazol-5-yl)anilino]pyrimidine-5-carboxamide;tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[4-(1,3-thiazol-5-yl)anilino]pyrimidin-2-yl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Name2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(1,3-thiazol-5-yl)anilino]pyrimidine-5-carboxamide;tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[4-(1,3-thiazol-5-yl)anilino]pyrimidin-2-yl]amino]cyclohexyl]carbamate
PubChem CID160509453
Molecular FormulaC45H54N14O4S2
Molecular Weight919.15 g/mol
Exact Mass918.39
IUPAC Name2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(1,3-thiazol-5-yl)anilino]pyrimidine-5-carboxamide;tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[4-(1,3-thiazol-5-yl)anilino]pyrimidin-2-yl]amino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1Nc1ncc(C(N)=O)c(Nc2ccc(-c3cncs3)cc2)n1.NC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1ccc(-c2cncs2)cc1
InChIInChI=1S/C25H31N7O3S.C20H23N7OS/c1-25(2,3)35-24(34)31-19-7-5-4-6-18(19)30-23-28-12-17(21(26)33)22(32-23)29-16-10-8-15(9-11-16)20-13-27-14-36-20;21-15-3-1-2-4-16(15)26-20-24-9-14(18(22)28)19(27-20)25-13-7-5-12(6-8-13)17-10-23-11-29-17/h8-14,18-19H,4-7H2,1-3H3,(H2,26,33)(H,31,34)(H2,28,29,30,32);5-11,15-16H,1-4,21H2,(H2,22,28)(H2,24,25,26,27)/t18-,19+;15-,16+/m10/s1
InChIKeyQSVSRWLMINYJMG-QVTKLOAVSA-N
XLogP7.81
TPSA275.99 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds13
Heavy Atoms65
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500919.15
LogP ≤ 57.81
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1017

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

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Related Compounds

US9579320, Example 15
CID 57471865
US9579320, Example 40
CID 57471889
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-[4-(4-fluorophenyl)-2-[[2-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carbonyl]amino]phenyl]carbamate
CID 87086797
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(1,3-thiazol-5-yl)anilino]pyrimidine-5-carboxamide
CID 57471864
tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[4-(1,3-thiazol-5-yl)anilino]pyrimidin-2-yl]amino]cyclohexyl]carbamate
CID 59199501
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(2-methyl-1,3-thiazol-5-yl)anilino]pyrimidine-5-carboxamide
CID 59199505
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-[2-[[2-[4-[(4-phenylphenyl)carbamoyl]piperazin-1-yl]pyrimidine-5-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate
CID 59736721
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
N-(2-aminophenyl)-2-piperazin-1-yl-1,3-thiazole-5-carboxamide;tert-butyl 4-[5-[(2-aminophenyl)carbamoyl]-1,3-thiazol-2-yl]piperazine-1-carboxylate
CID 69702737

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(1,3-thiazol-5-yl)anilino]pyrimidine-5-carboxamide;tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[4-(1,3-thiazol-5-yl)anilino]pyrimidin-2-yl]amino]cyclohexyl]carbamate?
The IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(1,3-thiazol-5-yl)anilino]pyrimidine-5-carboxamide;tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[4-(1,3-thiazol-5-yl)anilino]pyrimidin-2-yl]amino]cyclohexyl]carbamate (CID 160509453) is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(1,3-thiazol-5-yl)anilino]pyrimidine-5-carboxamide;tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[4-(1,3-thiazol-5-yl)anilino]pyrimidin-2-yl]amino]cyclohexyl]carbamate.
What is the SMILES notation for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(1,3-thiazol-5-yl)anilino]pyrimidine-5-carboxamide;tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[4-(1,3-thiazol-5-yl)anilino]pyrimidin-2-yl]amino]cyclohexyl]carbamate?
The canonical SMILES for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(1,3-thiazol-5-yl)anilino]pyrimidine-5-carboxamide;tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[4-(1,3-thiazol-5-yl)anilino]pyrimidin-2-yl]amino]cyclohexyl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1Nc1ncc(C(N)=O)c(Nc2ccc(-c3cncs3)cc2)n1.NC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1ccc(-c2cncs2)cc1.
What is the InChIKey of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(1,3-thiazol-5-yl)anilino]pyrimidine-5-carboxamide;tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[4-(1,3-thiazol-5-yl)anilino]pyrimidin-2-yl]amino]cyclohexyl]carbamate?
The InChIKey is QSVSRWLMINYJMG-QVTKLOAVSA-N. The full InChI is InChI=1S/C25H31N7O3S.C20H23N7OS/c1-25(2,3)35-24(34)31-19-7-5-4-6-18(19)30-23-28-12-17(21(26)33)22(32-23)29-16-10-8-15(9-11-16)20-13-27-14-36-20;21-15-3-1-2-4-16(15)26-20-24-9-14(18(22)28)19(27-20)25-13-7-5-12(6-8-13)17-10-23-11-29-17/h8-14,18-19H,4-7H2,1-3H3,(H2,26,33)(H,31,34)(H2,28,29,30,32);5-11,15-16H,1-4,21H2,(H2,22,28)(H2,24,25,26,27)/t18-,19+;15-,16+/m10/s1.
What are the key properties of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(1,3-thiazol-5-yl)anilino]pyrimidine-5-carboxamide;tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[4-(1,3-thiazol-5-yl)anilino]pyrimidin-2-yl]amino]cyclohexyl]carbamate?
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(1,3-thiazol-5-yl)anilino]pyrimidine-5-carboxamide;tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[4-(1,3-thiazol-5-yl)anilino]pyrimidin-2-yl]amino]cyclohexyl]carbamate has a molecular weight of 919.15 g/mol, XLogP of 7.81, 13 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(1,3-thiazol-5-yl)anilino]pyrimidine-5-carboxamide;tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[4-(1,3-thiazol-5-yl)anilino]pyrimidin-2-yl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 160509453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).