tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[3-(1,3-thiazol-4-yl)anilino]pyrimidin-2-yl]amino]-3-methylcyclohexyl]carbamate

C26H33N7O3S — CID 143890670

IUPACtert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[3-(1,3-thiazol-4-yl)anilino]pyrimidin-2-yl]amino]-3-methylcyclohexyl]carbamate
SMILESCC1CCC[C@H](NC(=O)OC(C)(C)C)[C@@H]1Nc1ncc(C(N)=O)c(Nc2cccc(-c3cscn3)c2)n1
InChIInChI=1S/C26H33N7O3S/c1-15-7-5-10-19(31-25(35)36-26(2,3)4)21(15)32-24-28-12-18(22(27)34)23(33-24)30-17-9-6-8-16(11-17)20-13-37-14-29-20/h6,8-9,11-15,19,21H,5,7,10H2,1-4H3,(H2,27,34)(H,31,35)(H2,28,30,32,33)/t15?,19-,21+/m0/s1
InChIKeyUMZCJQOTDSOTTK-PLIICFKJSA-N
MW523.66 g/mol
LogP4.94
Rot. Bonds7

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

tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[3-(1,3-thiazol-4-yl)anilino]pyrimidin-2-yl]amino]-3-methylcyclohexyl]carbamate (PubChem CID 143890670) has the molecular formula C26H33N7O3S and a molecular weight of 523.66 g/mol. Its IUPAC name is tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[3-(1,3-thiazol-4-yl)anilino]pyrimidin-2-yl]amino]-3-methylcyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[3-(1,3-thiazol-4-yl)anilino]pyrimidin-2-yl]amino]-3-methylcyclohexyl]carbamate
PubChem CID143890670
Molecular FormulaC26H33N7O3S
Molecular Weight523.66 g/mol
Exact Mass523.24
IUPAC Nametert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[3-(1,3-thiazol-4-yl)anilino]pyrimidin-2-yl]amino]-3-methylcyclohexyl]carbamate
SMILESCC1CCC[C@H](NC(=O)OC(C)(C)C)[C@@H]1Nc1ncc(C(N)=O)c(Nc2cccc(-c3cscn3)c2)n1
InChIInChI=1S/C26H33N7O3S/c1-15-7-5-10-19(31-25(35)36-26(2,3)4)21(15)32-24-28-12-18(22(27)34)23(33-24)30-17-9-6-8-16(11-17)20-13-37-14-29-20/h6,8-9,11-15,19,21H,5,7,10H2,1-4H3,(H2,27,34)(H,31,35)(H2,28,30,32,33)/t15?,19-,21+/m0/s1
InChIKeyUMZCJQOTDSOTTK-PLIICFKJSA-N
XLogP4.94
TPSA144.15 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.66
LogP ≤ 54.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

1-[(2-propylpyrimidin-5-yl)methyl]-N-(3-thiazol-4-ylphenyl)isonipecotamide
CID 24817517
6-[[4-(1-amino-2-phenylethyl)-1,3-thiazol-2-yl]amino]-N-benzyl-N-methylpyridine-3-carboxamide
CID 49789390
6-[[4-(1-amino-3-phenylpropyl)-1,3-thiazol-2-yl]amino]-N-butyl-N-methylpyridine-3-carboxamide
CID 49789604
US9579320, Example 38
CID 46183908
1-[(2-ethyl-5-pyrimidinyl)methyl]-N-[3-(1,3-thiazol-4-yl)phenyl]-4-piperidinecarboxamide
CID 24816740
6-[[4-(1-amino-3-methylbutyl)-1,3-thiazol-2-yl]amino]-N-benzyl-N-methylpyridine-3-carboxamide
CID 49778270
6-[[4-(1-amino-2-phenylethyl)-1,3-thiazol-2-yl]amino]-N-butyl-N-methylpyridine-3-carboxamide
CID 49778825
6-[[4-(1-amino-2-methylpropyl)-1,3-thiazol-2-yl]amino]-N-benzyl-N-methylpyridine-3-carboxamide
CID 49791490
US9579320, Example 39
CID 46183907
2-((1R,2S)-2-aminocyclohexylamino)-4-(3-(2-methylthiazol-4-yl)phenylamino)pyrimidine-5-carboxamide
CID 46184368
US9579320, Example 341
CID 46185635
US9579320, Example 15
CID 57471865

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[3-(1,3-thiazol-4-yl)anilino]pyrimidin-2-yl]amino]-3-methylcyclohexyl]carbamate?
The IUPAC name of 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) is tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[3-(1,3-thiazol-4-yl)anilino]pyrimidin-2-yl]amino]-3-methylcyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[3-(1,3-thiazol-4-yl)anilino]pyrimidin-2-yl]amino]-3-methylcyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[3-(1,3-thiazol-4-yl)anilino]pyrimidin-2-yl]amino]-3-methylcyclohexyl]carbamate is CC1CCC[C@H](NC(=O)OC(C)(C)C)[C@@H]1Nc1ncc(C(N)=O)c(Nc2cccc(-c3cscn3)c2)n1.
What is the InChIKey of tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[3-(1,3-thiazol-4-yl)anilino]pyrimidin-2-yl]amino]-3-methylcyclohexyl]carbamate?
The InChIKey is UMZCJQOTDSOTTK-PLIICFKJSA-N. The full InChI is InChI=1S/C26H33N7O3S/c1-15-7-5-10-19(31-25(35)36-26(2,3)4)21(15)32-24-28-12-18(22(27)34)23(33-24)30-17-9-6-8-16(11-17)20-13-37-14-29-20/h6,8-9,11-15,19,21H,5,7,10H2,1-4H3,(H2,27,34)(H,31,35)(H2,28,30,32,33)/t15?,19-,21+/m0/s1.
What are the key properties of tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[3-(1,3-thiazol-4-yl)anilino]pyrimidin-2-yl]amino]-3-methylcyclohexyl]carbamate?
tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[3-(1,3-thiazol-4-yl)anilino]pyrimidin-2-yl]amino]-3-methylcyclohexyl]carbamate has a molecular weight of 523.66 g/mol, XLogP of 4.94, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2R)-2-[[5-carbamoyl-4-[3-(1,3-thiazol-4-yl)anilino]pyrimidin-2-yl]amino]-3-methylcyclohexyl]carbamate is sourced from PubChem (CID 143890670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).