benzyl N-[3-[[5-chloro-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]carbamate

C25H26ClN7O2 — CID 123458713

IUPACbenzyl N-[3-[[5-chloro-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]carbamate
SMILESCC1(NC(=O)OCc2ccccc2)CCCC(Nc2ncc(Cl)c(-c3nnc4ccccn34)n2)C1
InChIInChI=1S/C25H26ClN7O2/c1-25(30-24(34)35-16-17-8-3-2-4-9-17)12-7-10-18(14-25)28-23-27-15-19(26)21(29-23)22-32-31-20-11-5-6-13-33(20)22/h2-6,8-9,11,13,15,18H,7,10,12,14,16H2,1H3,(H,30,34)(H,27,28,29)
InChIKeyDWEZOQOYINXMHG-UHFFFAOYSA-N
MW491.98 g/mol
LogP4.88
Rot. Bonds6

About benzyl N-[3-[[5-chloro-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]carbamate

benzyl N-[3-[[5-chloro-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]carbamate (PubChem CID 123458713) has the molecular formula C25H26ClN7O2 and a molecular weight of 491.98 g/mol. Its IUPAC name is benzyl N-[3-[[5-chloro-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-[[5-chloro-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]carbamate
PubChem CID123458713
Molecular FormulaC25H26ClN7O2
Molecular Weight491.98 g/mol
Exact Mass491.18
IUPAC Namebenzyl N-[3-[[5-chloro-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]carbamate
SMILESCC1(NC(=O)OCc2ccccc2)CCCC(Nc2ncc(Cl)c(-c3nnc4ccccn34)n2)C1
InChIInChI=1S/C25H26ClN7O2/c1-25(30-24(34)35-16-17-8-3-2-4-9-17)12-7-10-18(14-25)28-23-27-15-19(26)21(29-23)22-32-31-20-11-5-6-13-33(20)22/h2-6,8-9,11,13,15,18H,7,10,12,14,16H2,1H3,(H,30,34)(H,27,28,29)
InChIKeyDWEZOQOYINXMHG-UHFFFAOYSA-N
XLogP4.88
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.98
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

US9815842, Example 114
CID 118540231
benzyl N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]carbamate
CID 118537205
US9670208, Example 195 (S)-4-(3-(methoxy(phenyl)methyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-N-(tetrahydro-2H-pyran-4-yl)pyrimidin-2-amine
CID 118217045
Benzyl (2S,5R)-5-((2-chloro-7H-pyrrolo[2,3-D]pyrimidin-4-YL)amino)-2-methylpiperidine-1-carboxylate
CID 140780928
(S)-Benzyl (1-(6-fluoro-3-(pyridine-3-yl)imidazo[1,2-a]pyridine-2-yl)ethyl)carbamate
CID 58459359
Benzyl 4-[4-(2-fluoro-4-methylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 68043992
benzyl N-[4-(3-chloro-4-fluoroanilino)-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate
CID 68963584
phenylmethyl 2-(4-fluorophenyl)-6,7-dihydro-3-[2-[(1-methylethyl)amino]-4-pyrimidinyl]pyrazolo[1,5-a]pyrazine-5(4H)-carboxylate
CID 70864655
benzyl N-[1-(6-fluoro-3-pyridin-3-ylimidazo[1,2-a]pyridin-2-yl)ethyl]carbamate
CID 76792724
Benzyl 2-methyl-5-(2-(trifluoromethyl)phenyl)pyrazolo[1,5-a]pyrimidin-3-ylcarbamate
CID 89515495
1-[2-Chloro-7-(1-phenylmethoxyethyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea
CID 118540233
1-[2-chloro-7-(1-phenylmethoxyethyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(2H-imidazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea
CID 118540279

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[[5-chloro-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]carbamate?
The IUPAC name of benzyl N-[3-[[5-chloro-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]carbamate (CID 123458713) is benzyl N-[3-[[5-chloro-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]carbamate.
What is the SMILES notation for benzyl N-[3-[[5-chloro-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]carbamate?
The canonical SMILES for benzyl N-[3-[[5-chloro-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]carbamate is CC1(NC(=O)OCc2ccccc2)CCCC(Nc2ncc(Cl)c(-c3nnc4ccccn34)n2)C1.
What is the InChIKey of benzyl N-[3-[[5-chloro-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]carbamate?
The InChIKey is DWEZOQOYINXMHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN7O2/c1-25(30-24(34)35-16-17-8-3-2-4-9-17)12-7-10-18(14-25)28-23-27-15-19(26)21(29-23)22-32-31-20-11-5-6-13-33(20)22/h2-6,8-9,11,13,15,18H,7,10,12,14,16H2,1H3,(H,30,34)(H,27,28,29).
What are the key properties of benzyl N-[3-[[5-chloro-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]carbamate?
benzyl N-[3-[[5-chloro-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]carbamate has a molecular weight of 491.98 g/mol, XLogP of 4.88, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[[5-chloro-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]carbamate is sourced from PubChem (CID 123458713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).