4-[3-[(2-chlorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine

C22H21ClN6O — CID 118216698

IUPAC4-[3-[(2-chlorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine
SMILESClc1ccccc1Cc1nnc2cc(-c3ccnc(NC4CCOCC4)n3)ccn12
InChIInChI=1S/C22H21ClN6O/c23-18-4-2-1-3-15(18)13-20-27-28-21-14-16(6-10-29(20)21)19-5-9-24-22(26-19)25-17-7-11-30-12-8-17/h1-6,9-10,14,17H,7-8,11-13H2,(H,24,25,26)
InChIKeyJBIILVNYHMKTFB-UHFFFAOYSA-N
MW420.90 g/mol
LogP4.02
Rot. Bonds5

About 4-[3-[(2-chlorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine

4-[3-[(2-chlorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine (PubChem CID 118216698) has the molecular formula C22H21ClN6O and a molecular weight of 420.90 g/mol. Its IUPAC name is 4-[3-[(2-chlorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[3-[(2-chlorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine
PubChem CID118216698
Molecular FormulaC22H21ClN6O
Molecular Weight420.90 g/mol
Exact Mass420.15
IUPAC Name4-[3-[(2-chlorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine
SMILESClc1ccccc1Cc1nnc2cc(-c3ccnc(NC4CCOCC4)n3)ccn12
InChIInChI=1S/C22H21ClN6O/c23-18-4-2-1-3-15(18)13-20-27-28-21-14-16(6-10-29(20)21)19-5-9-24-22(26-19)25-17-7-11-30-12-8-17/h1-6,9-10,14,17H,7-8,11-13H2,(H,24,25,26)
InChIKeyJBIILVNYHMKTFB-UHFFFAOYSA-N
XLogP4.02
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.90
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2-chlorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine?
The IUPAC name of 4-[3-[(2-chlorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine (CID 118216698) is 4-[3-[(2-chlorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-[3-[(2-chlorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine?
The canonical SMILES for 4-[3-[(2-chlorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine is Clc1ccccc1Cc1nnc2cc(-c3ccnc(NC4CCOCC4)n3)ccn12.
What is the InChIKey of 4-[3-[(2-chlorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine?
The InChIKey is JBIILVNYHMKTFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN6O/c23-18-4-2-1-3-15(18)13-20-27-28-21-14-16(6-10-29(20)21)19-5-9-24-22(26-19)25-17-7-11-30-12-8-17/h1-6,9-10,14,17H,7-8,11-13H2,(H,24,25,26).
What are the key properties of 4-[3-[(2-chlorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine?
4-[3-[(2-chlorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine has a molecular weight of 420.90 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2-chlorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 118216698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).