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

C25H26ClN7O2 — CID 118426163

IUPACbenzyl N-[(1S,3R)-3-[[5-chloro-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]carbamate
SMILESC[C@]1(NC(=O)OCc2ccccc2)CCC[C@@H](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)/t18-,25+/m1/s1
InChIKeyDWEZOQOYINXMHG-CJAUYULYSA-N
MW491.98 g/mol
LogP4.88
Rot. Bonds6

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

benzyl N-[(1S,3R)-3-[[5-chloro-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]carbamate (PubChem CID 118426163) has the molecular formula C25H26ClN7O2 and a molecular weight of 491.98 g/mol. Its IUPAC name is benzyl N-[(1S,3R)-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-[(1S,3R)-3-[[5-chloro-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]carbamate
PubChem CID118426163
Molecular FormulaC25H26ClN7O2
Molecular Weight491.98 g/mol
Exact Mass491.18
IUPAC Namebenzyl N-[(1S,3R)-3-[[5-chloro-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]carbamate
SMILESC[C@]1(NC(=O)OCc2ccccc2)CCC[C@@H](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)/t18-,25+/m1/s1
InChIKeyDWEZOQOYINXMHG-CJAUYULYSA-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

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S,3R)-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-[(1S,3R)-3-[[5-chloro-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]carbamate (CID 118426163) is benzyl N-[(1S,3R)-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-[(1S,3R)-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-[(1S,3R)-3-[[5-chloro-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]carbamate is C[C@]1(NC(=O)OCc2ccccc2)CCC[C@@H](Nc2ncc(Cl)c(-c3nnc4ccccn34)n2)C1.
What is the InChIKey of benzyl N-[(1S,3R)-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-CJAUYULYSA-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)/t18-,25+/m1/s1.
What are the key properties of benzyl N-[(1S,3R)-3-[[5-chloro-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]carbamate?
benzyl N-[(1S,3R)-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-[(1S,3R)-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 118426163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).