benzyl N-[(1S,3R)-3-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;3-(2,5-dichloropyrimidin-4-yl)-[1,2,4]triazolo[4,3-a]pyridine;hydrochloride

C50H54Cl4N14O4 — CID 162069479

IUPACbenzyl N-[(1S,3R)-3-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;3-(2,5-dichloropyrimidin-4-yl)-[1,2,4]triazolo[4,3-a]pyridine;hydrochloride
SMILESC[C@]1(NC(=O)OCc2ccccc2)CCC[C@@H](N)C1.C[C@]1(NC(=O)OCc2ccccc2)CCC[C@@H](Nc2ncc(Cl)c(-c3nnc4ccccn34)n2)C1.Cl.Clc1ncc(Cl)c(-c2nnc3ccccn23)n1
InChIInChI=1S/C25H26ClN7O2.C15H22N2O2.C10H5Cl2N5.ClH/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;1-15(9-5-8-13(16)10-15)17-14(18)19-11-12-6-3-2-4-7-12;11-6-5-13-10(12)14-8(6)9-16-15-7-3-1-2-4-17(7)9;/h2-6,8-9,11,13,15,18H,7,10,12,14,16H2,1H3,(H,30,34)(H,27,28,29);2-4,6-7,13H,5,8-11,16H2,1H3,(H,17,18);1-5H;1H/t18-,25+;13-,15+;;/m11../s1
InChIKeyORFCPCYYSUZYDG-KXNPNXPTSA-N
MW1056.89 g/mol
LogP10.37
Rot. Bonds10

About benzyl N-[(1S,3R)-3-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;3-(2,5-dichloropyrimidin-4-yl)-[1,2,4]triazolo[4,3-a]pyridine;hydrochloride

benzyl N-[(1S,3R)-3-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;3-(2,5-dichloropyrimidin-4-yl)-[1,2,4]triazolo[4,3-a]pyridine;hydrochloride (PubChem CID 162069479) has the molecular formula C50H54Cl4N14O4 and a molecular weight of 1056.89 g/mol. Its IUPAC name is benzyl N-[(1S,3R)-3-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;3-(2,5-dichloropyrimidin-4-yl)-[1,2,4]triazolo[4,3-a]pyridine;hydrochloride.

Molecular Properties

Compound Namebenzyl N-[(1S,3R)-3-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;3-(2,5-dichloropyrimidin-4-yl)-[1,2,4]triazolo[4,3-a]pyridine;hydrochloride
PubChem CID162069479
Molecular FormulaC50H54Cl4N14O4
Molecular Weight1056.89 g/mol
Exact Mass1054.32
IUPAC Namebenzyl N-[(1S,3R)-3-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;3-(2,5-dichloropyrimidin-4-yl)-[1,2,4]triazolo[4,3-a]pyridine;hydrochloride
SMILESC[C@]1(NC(=O)OCc2ccccc2)CCC[C@@H](N)C1.C[C@]1(NC(=O)OCc2ccccc2)CCC[C@@H](Nc2ncc(Cl)c(-c3nnc4ccccn34)n2)C1.Cl.Clc1ncc(Cl)c(-c2nnc3ccccn23)n1
InChIInChI=1S/C25H26ClN7O2.C15H22N2O2.C10H5Cl2N5.ClH/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;1-15(9-5-8-13(16)10-15)17-14(18)19-11-12-6-3-2-4-7-12;11-6-5-13-10(12)14-8(6)9-16-15-7-3-1-2-4-17(7)9;/h2-6,8-9,11,13,15,18H,7,10,12,14,16H2,1H3,(H,30,34)(H,27,28,29);2-4,6-7,13H,5,8-11,16H2,1H3,(H,17,18);1-5H;1H/t18-,25+;13-,15+;;/m11../s1
InChIKeyORFCPCYYSUZYDG-KXNPNXPTSA-N
XLogP10.37
TPSA226.65 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001056.89
LogP ≤ 510.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze benzyl N-[(1S,3R)-3-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;3-(2,5-dichloropyrimidin-4-yl)-[1,2,4]triazolo[4,3-a]pyridine;hydrochloride with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S,3R)-3-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;3-(2,5-dichloropyrimidin-4-yl)-[1,2,4]triazolo[4,3-a]pyridine;hydrochloride?
The IUPAC name of benzyl N-[(1S,3R)-3-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;3-(2,5-dichloropyrimidin-4-yl)-[1,2,4]triazolo[4,3-a]pyridine;hydrochloride (CID 162069479) is benzyl N-[(1S,3R)-3-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;3-(2,5-dichloropyrimidin-4-yl)-[1,2,4]triazolo[4,3-a]pyridine;hydrochloride.
What is the SMILES notation for benzyl N-[(1S,3R)-3-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;3-(2,5-dichloropyrimidin-4-yl)-[1,2,4]triazolo[4,3-a]pyridine;hydrochloride?
The canonical SMILES for benzyl N-[(1S,3R)-3-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;3-(2,5-dichloropyrimidin-4-yl)-[1,2,4]triazolo[4,3-a]pyridine;hydrochloride is C[C@]1(NC(=O)OCc2ccccc2)CCC[C@@H](N)C1.C[C@]1(NC(=O)OCc2ccccc2)CCC[C@@H](Nc2ncc(Cl)c(-c3nnc4ccccn34)n2)C1.Cl.Clc1ncc(Cl)c(-c2nnc3ccccn23)n1.
What is the InChIKey of benzyl N-[(1S,3R)-3-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;3-(2,5-dichloropyrimidin-4-yl)-[1,2,4]triazolo[4,3-a]pyridine;hydrochloride?
The InChIKey is ORFCPCYYSUZYDG-KXNPNXPTSA-N. The full InChI is InChI=1S/C25H26ClN7O2.C15H22N2O2.C10H5Cl2N5.ClH/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;1-15(9-5-8-13(16)10-15)17-14(18)19-11-12-6-3-2-4-7-12;11-6-5-13-10(12)14-8(6)9-16-15-7-3-1-2-4-17(7)9;/h2-6,8-9,11,13,15,18H,7,10,12,14,16H2,1H3,(H,30,34)(H,27,28,29);2-4,6-7,13H,5,8-11,16H2,1H3,(H,17,18);1-5H;1H/t18-,25+;13-,15+;;/m11../s1.
What are the key properties of benzyl N-[(1S,3R)-3-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;3-(2,5-dichloropyrimidin-4-yl)-[1,2,4]triazolo[4,3-a]pyridine;hydrochloride?
benzyl N-[(1S,3R)-3-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;3-(2,5-dichloropyrimidin-4-yl)-[1,2,4]triazolo[4,3-a]pyridine;hydrochloride has a molecular weight of 1056.89 g/mol, XLogP of 10.37, 10 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S,3R)-3-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;3-(2,5-dichloropyrimidin-4-yl)-[1,2,4]triazolo[4,3-a]pyridine;hydrochloride is sourced from PubChem (CID 162069479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).