8-N-[(2-methylsulfonylphenyl)methyl]-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridine-2,8-diamine

C26H30N6O3S — CID 67481482

IUPAC8-N-[(2-methylsulfonylphenyl)methyl]-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridine-2,8-diamine
SMILESCS(=O)(=O)c1ccccc1CNc1cccn2nc(Nc3ccc(OCCN4CCCC4)cc3)nc12
InChIInChI=1S/C26H30N6O3S/c1-36(33,34)24-9-3-2-7-20(24)19-27-23-8-6-16-32-25(23)29-26(30-32)28-21-10-12-22(13-11-21)35-18-17-31-14-4-5-15-31/h2-3,6-13,16,27H,4-5,14-15,17-19H2,1H3,(H,28,30)
InChIKeyNKBVOEJXKSYSME-UHFFFAOYSA-N
MW506.63 g/mol
LogP3.96
Rot. Bonds10

About 8-N-[(2-methylsulfonylphenyl)methyl]-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridine-2,8-diamine

8-N-[(2-methylsulfonylphenyl)methyl]-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridine-2,8-diamine (PubChem CID 67481482) has the molecular formula C26H30N6O3S and a molecular weight of 506.63 g/mol. Its IUPAC name is 8-N-[(2-methylsulfonylphenyl)methyl]-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridine-2,8-diamine.

Molecular Properties

Compound Name8-N-[(2-methylsulfonylphenyl)methyl]-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridine-2,8-diamine
PubChem CID67481482
Molecular FormulaC26H30N6O3S
Molecular Weight506.63 g/mol
Exact Mass506.21
IUPAC Name8-N-[(2-methylsulfonylphenyl)methyl]-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridine-2,8-diamine
SMILESCS(=O)(=O)c1ccccc1CNc1cccn2nc(Nc3ccc(OCCN4CCCC4)cc3)nc12
InChIInChI=1S/C26H30N6O3S/c1-36(33,34)24-9-3-2-7-20(24)19-27-23-8-6-16-32-25(23)29-26(30-32)28-21-10-12-22(13-11-21)35-18-17-31-14-4-5-15-31/h2-3,6-13,16,27H,4-5,14-15,17-19H2,1H3,(H,28,30)
InChIKeyNKBVOEJXKSYSME-UHFFFAOYSA-N
XLogP3.96
TPSA100.86 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.63
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-N-[(2-methylsulfonylphenyl)methyl]-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridine-2,8-diamine?
The IUPAC name of 8-N-[(2-methylsulfonylphenyl)methyl]-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridine-2,8-diamine (CID 67481482) is 8-N-[(2-methylsulfonylphenyl)methyl]-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridine-2,8-diamine.
What is the SMILES notation for 8-N-[(2-methylsulfonylphenyl)methyl]-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridine-2,8-diamine?
The canonical SMILES for 8-N-[(2-methylsulfonylphenyl)methyl]-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridine-2,8-diamine is CS(=O)(=O)c1ccccc1CNc1cccn2nc(Nc3ccc(OCCN4CCCC4)cc3)nc12.
What is the InChIKey of 8-N-[(2-methylsulfonylphenyl)methyl]-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridine-2,8-diamine?
The InChIKey is NKBVOEJXKSYSME-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O3S/c1-36(33,34)24-9-3-2-7-20(24)19-27-23-8-6-16-32-25(23)29-26(30-32)28-21-10-12-22(13-11-21)35-18-17-31-14-4-5-15-31/h2-3,6-13,16,27H,4-5,14-15,17-19H2,1H3,(H,28,30).
What are the key properties of 8-N-[(2-methylsulfonylphenyl)methyl]-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridine-2,8-diamine?
8-N-[(2-methylsulfonylphenyl)methyl]-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridine-2,8-diamine has a molecular weight of 506.63 g/mol, XLogP of 3.96, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-[(2-methylsulfonylphenyl)methyl]-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridine-2,8-diamine is sourced from PubChem (CID 67481482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).