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

C45H54N14O4S2 — CID 159345375

IUPAC2-[[(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
SMILESCC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1Nc1ncc(C(N)=O)c(Nc2cccc(-c3cscn3)c2)n1.NC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc(-c2cscn2)c1
InChIInChI=1S/C25H31N7O3S.C20H23N7OS/c1-25(2,3)35-24(34)31-19-10-5-4-9-18(19)30-23-27-12-17(21(26)33)22(32-23)29-16-8-6-7-15(11-16)20-13-36-14-28-20;21-15-6-1-2-7-16(15)26-20-23-9-14(18(22)28)19(27-20)25-13-5-3-4-12(8-13)17-10-29-11-24-17/h6-8,11-14,18-19H,4-5,9-10H2,1-3H3,(H2,26,33)(H,31,34)(H2,27,29,30,32);3-5,8-11,15-16H,1-2,6-7,21H2,(H2,22,28)(H2,23,25,26,27)/t18-,19+;15-,16+/m10/s1
InChIKeyLGQUQFVGVXUUJP-QVTKLOAVSA-N
MW919.15 g/mol
LogP7.81
Rot. Bonds13

About 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

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 (PubChem CID 159345375) 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-[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.

Molecular Properties

Compound Name2-[[(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
PubChem CID159345375
Molecular FormulaC45H54N14O4S2
Molecular Weight919.15 g/mol
Exact Mass918.39
IUPAC Name2-[[(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
SMILESCC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1Nc1ncc(C(N)=O)c(Nc2cccc(-c3cscn3)c2)n1.NC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc(-c2cscn2)c1
InChIInChI=1S/C25H31N7O3S.C20H23N7OS/c1-25(2,3)35-24(34)31-19-10-5-4-9-18(19)30-23-27-12-17(21(26)33)22(32-23)29-16-8-6-7-15(11-16)20-13-36-14-28-20;21-15-6-1-2-7-16(15)26-20-23-9-14(18(22)28)19(27-20)25-13-5-3-4-12(8-13)17-10-29-11-24-17/h6-8,11-14,18-19H,4-5,9-10H2,1-3H3,(H2,26,33)(H,31,34)(H2,27,29,30,32);3-5,8-11,15-16H,1-2,6-7,21H2,(H2,22,28)(H2,23,25,26,27)/t18-,19+;15-,16+/m10/s1
InChIKeyLGQUQFVGVXUUJP-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-[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 with MolForge

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Related Compounds

2-((1R,2S)-2-aminocyclohexylamino)-4-(3-(2-methylthiazol-4-yl)phenylamino)pyrimidine-5-carboxamide
CID 46184368
US9579320, Example 584
CID 59199595
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 {(3S)-1-[5-({[2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]carbonyl}amino)-1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl}carbamate
CID 86726672
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
tert-butyl ((1S,2S)-2-((5-carbamoyl-4-(thieno[2,3-b]pyridin-3-ylamino)pyrimidin-2-yl)amino)-3,3-difluorocyclohexyl)carbamate
CID 131741548
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(1,3-thiazol-4-yl)anilino]pyrimidine-5-carboxamide
CID 44518817
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(1,3-thiazol-4-yl)anilino]pyrimidine-5-carboxamide
CID 46183655
tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[4-(1,3-thiazol-5-yl)anilino]pyrimidin-2-yl]amino]cyclohexyl]carbamate
CID 59199501
tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[3-(1,3-thiazol-4-yl)anilino]pyrimidin-2-yl]amino]cyclohexyl]carbamate
CID 59199887
2-[[2-Amino-3-(1,3-thiazol-4-yl)propyl]amino]-4-(3-methylanilino)pyrimidine-5-carboxamide
CID 67003023

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1Nc1ncc(C(N)=O)c(Nc2cccc(-c3cscn3)c2)n1.NC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc(-c2cscn2)c1.
What is the InChIKey of 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?
The InChIKey is LGQUQFVGVXUUJP-QVTKLOAVSA-N. The full InChI is InChI=1S/C25H31N7O3S.C20H23N7OS/c1-25(2,3)35-24(34)31-19-10-5-4-9-18(19)30-23-27-12-17(21(26)33)22(32-23)29-16-8-6-7-15(11-16)20-13-36-14-28-20;21-15-6-1-2-7-16(15)26-20-23-9-14(18(22)28)19(27-20)25-13-5-3-4-12(8-13)17-10-29-11-24-17/h6-8,11-14,18-19H,4-5,9-10H2,1-3H3,(H2,26,33)(H,31,34)(H2,27,29,30,32);3-5,8-11,15-16H,1-2,6-7,21H2,(H2,22,28)(H2,23,25,26,27)/t18-,19+;15-,16+/m10/s1.
What are the key properties of 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?
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 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-[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 is sourced from PubChem (CID 159345375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).