5-N-(4-aminocyclohexyl)-7-N-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-diamine

C18H23N7O2S — CID 23645580

IUPAC5-N-(4-aminocyclohexyl)-7-N-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-diamine
SMILESCS(=O)(=O)c1ccc(Nc2cc(NC3CCC(N)CC3)nc3ncnn23)cc1
InChIInChI=1S/C18H23N7O2S/c1-28(26,27)15-8-6-14(7-9-15)23-17-10-16(24-18-20-11-21-25(17)18)22-13-4-2-12(19)3-5-13/h6-13,23H,2-5,19H2,1H3,(H,20,21,22,24)
InChIKeyUDVYMPJUORTTMR-UHFFFAOYSA-N
MW401.50 g/mol
LogP1.95
Rot. Bonds5

About 5-N-(4-aminocyclohexyl)-7-N-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-diamine

5-N-(4-aminocyclohexyl)-7-N-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-diamine (PubChem CID 23645580) has the molecular formula C18H23N7O2S and a molecular weight of 401.50 g/mol. Its IUPAC name is 5-N-(4-aminocyclohexyl)-7-N-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-diamine.

Molecular Properties

Compound Name5-N-(4-aminocyclohexyl)-7-N-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-diamine
PubChem CID23645580
Molecular FormulaC18H23N7O2S
Molecular Weight401.50 g/mol
Exact Mass401.16
IUPAC Name5-N-(4-aminocyclohexyl)-7-N-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-diamine
SMILESCS(=O)(=O)c1ccc(Nc2cc(NC3CCC(N)CC3)nc3ncnn23)cc1
InChIInChI=1S/C18H23N7O2S/c1-28(26,27)15-8-6-14(7-9-15)23-17-10-16(24-18-20-11-21-25(17)18)22-13-4-2-12(19)3-5-13/h6-13,23H,2-5,19H2,1H3,(H,20,21,22,24)
InChIKeyUDVYMPJUORTTMR-UHFFFAOYSA-N
XLogP1.95
TPSA127.30 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-N-(4-aminocyclohexyl)-7-N-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-diamine?
The IUPAC name of 5-N-(4-aminocyclohexyl)-7-N-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-diamine (CID 23645580) is 5-N-(4-aminocyclohexyl)-7-N-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-diamine.
What is the SMILES notation for 5-N-(4-aminocyclohexyl)-7-N-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-diamine?
The canonical SMILES for 5-N-(4-aminocyclohexyl)-7-N-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-diamine is CS(=O)(=O)c1ccc(Nc2cc(NC3CCC(N)CC3)nc3ncnn23)cc1.
What is the InChIKey of 5-N-(4-aminocyclohexyl)-7-N-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-diamine?
The InChIKey is UDVYMPJUORTTMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N7O2S/c1-28(26,27)15-8-6-14(7-9-15)23-17-10-16(24-18-20-11-21-25(17)18)22-13-4-2-12(19)3-5-13/h6-13,23H,2-5,19H2,1H3,(H,20,21,22,24).
What are the key properties of 5-N-(4-aminocyclohexyl)-7-N-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-diamine?
5-N-(4-aminocyclohexyl)-7-N-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-diamine has a molecular weight of 401.50 g/mol, XLogP of 1.95, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(4-aminocyclohexyl)-7-N-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-diamine is sourced from PubChem (CID 23645580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).