tert-butyl N-[(1S)-2-[[2-(1,4-dimethylpyrazol-5-yl)pyrimidin-5-yl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamate

C23H34N6O3 — CID 175853056

IUPACtert-butyl N-[(1S)-2-[[2-(1,4-dimethylpyrazol-5-yl)pyrimidin-5-yl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamate
SMILESCc1cnn(C)c1-c1ncc(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C2CCC(C)CC2)cn1
InChIInChI=1S/C23H34N6O3/c1-14-7-9-16(10-8-14)18(28-22(31)32-23(3,4)5)21(30)27-17-12-24-20(25-13-17)19-15(2)11-26-29(19)6/h11-14,16,18H,7-10H2,1-6H3,(H,27,30)(H,28,31)/t14?,16?,18-/m0/s1
InChIKeyFNDUCCGLLPHKND-PVARCSIZSA-N
MW442.56 g/mol
LogP3.84
Rot. Bonds5

About tert-butyl N-[(1S)-2-[[2-(1,4-dimethylpyrazol-5-yl)pyrimidin-5-yl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamate

tert-butyl N-[(1S)-2-[[2-(1,4-dimethylpyrazol-5-yl)pyrimidin-5-yl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamate (PubChem CID 175853056) has the molecular formula C23H34N6O3 and a molecular weight of 442.56 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-[[2-(1,4-dimethylpyrazol-5-yl)pyrimidin-5-yl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2-[[2-(1,4-dimethylpyrazol-5-yl)pyrimidin-5-yl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamate
PubChem CID175853056
Molecular FormulaC23H34N6O3
Molecular Weight442.56 g/mol
Exact Mass442.27
IUPAC Nametert-butyl N-[(1S)-2-[[2-(1,4-dimethylpyrazol-5-yl)pyrimidin-5-yl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamate
SMILESCc1cnn(C)c1-c1ncc(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C2CCC(C)CC2)cn1
InChIInChI=1S/C23H34N6O3/c1-14-7-9-16(10-8-14)18(28-22(31)32-23(3,4)5)21(30)27-17-12-24-20(25-13-17)19-15(2)11-26-29(19)6/h11-14,16,18H,7-10H2,1-6H3,(H,27,30)(H,28,31)/t14?,16?,18-/m0/s1
InChIKeyFNDUCCGLLPHKND-PVARCSIZSA-N
XLogP3.84
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[2-[[5-(1,4-dimethylpyrazol-5-yl)-2-pyridinyl]amino]-2-oxo-1-[4-(trifluoromethyl)cyclohexyl]ethyl]carbamate
CID 175852947
tert-butyl N-[(1S)-2-[(5-bromo-2-pyridinyl)amino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamate
CID 166889051
tert-butyl N-[(1S)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamate
CID 170425348
tert-butyl N-[(1S)-1-(4-methylcyclohexyl)-2-[[5-(5-methylpyrimidin-4-yl)-2-pyridinyl]amino]-2-oxoethyl]carbamate
CID 175852919
tert-butyl N-[1,1-dicyclopropyl-3-[4-(1,4-dimethylpyrazol-5-yl)-3-(2-trimethylsilylethoxymethyl)anilino]-3-oxopropan-2-yl]carbamate
CID 175152196
tert-butyl N-[1-cyclopropyl-2-(methylamino)-2-oxoethyl]carbamate
CID 130156540
N-[2-[[6-(1,4-dimethylpyrazol-5-yl)-5-fluoro-3-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
CID 162362263
tert-butyl N-[(1S)-2-[[5-(3,5-dimethyl-1,2-thiazol-4-yl)-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamate
CID 175865863
N-[2-[[5-(1,4-dimethylpyrazol-5-yl)-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-3-methyl-1,2-oxazole-4-carboxamide
CID 162362278
tert-butyl N-[(1S)-1-cycloheptyl-2-oxo-2-[[5-(2,4,5-trimethylpyrazol-3-yl)-2-pyridinyl]amino]ethyl]carbamate
CID 167525659
tert-butyl N-[(2S)-1-[(2-bromopyrimidin-5-yl)amino]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate
CID 175433675
tert-butyl N-[(1S)-1-cyclopentyl-2-[4-[2-methyl-4-(trifluoromethyl)-3-pyridinyl]anilino]-2-oxoethyl]carbamate
CID 175462719

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-[[2-(1,4-dimethylpyrazol-5-yl)pyrimidin-5-yl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-2-[[2-(1,4-dimethylpyrazol-5-yl)pyrimidin-5-yl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamate (CID 175853056) is tert-butyl N-[(1S)-2-[[2-(1,4-dimethylpyrazol-5-yl)pyrimidin-5-yl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-2-[[2-(1,4-dimethylpyrazol-5-yl)pyrimidin-5-yl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-2-[[2-(1,4-dimethylpyrazol-5-yl)pyrimidin-5-yl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamate is Cc1cnn(C)c1-c1ncc(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C2CCC(C)CC2)cn1.
What is the InChIKey of tert-butyl N-[(1S)-2-[[2-(1,4-dimethylpyrazol-5-yl)pyrimidin-5-yl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamate?
The InChIKey is FNDUCCGLLPHKND-PVARCSIZSA-N. The full InChI is InChI=1S/C23H34N6O3/c1-14-7-9-16(10-8-14)18(28-22(31)32-23(3,4)5)21(30)27-17-12-24-20(25-13-17)19-15(2)11-26-29(19)6/h11-14,16,18H,7-10H2,1-6H3,(H,27,30)(H,28,31)/t14?,16?,18-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-2-[[2-(1,4-dimethylpyrazol-5-yl)pyrimidin-5-yl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamate?
tert-butyl N-[(1S)-2-[[2-(1,4-dimethylpyrazol-5-yl)pyrimidin-5-yl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamate has a molecular weight of 442.56 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-2-[[2-(1,4-dimethylpyrazol-5-yl)pyrimidin-5-yl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamate is sourced from PubChem (CID 175853056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).