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

C21H19ClN6O — CID 118216781

IUPAC4-[3-(3-chlorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine
SMILESClc1cccc(-c2nnc3cc(-c4ccnc(NC5CCOCC5)n4)ccn23)c1
InChIInChI=1S/C21H19ClN6O/c22-16-3-1-2-15(12-16)20-27-26-19-13-14(5-9-28(19)20)18-4-8-23-21(25-18)24-17-6-10-29-11-7-17/h1-5,8-9,12-13,17H,6-7,10-11H2,(H,23,24,25)
InChIKeyFYRQWJUGFCBKFB-UHFFFAOYSA-N
MW406.88 g/mol
LogP4.10
Rot. Bonds4

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

4-[3-(3-chlorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine (PubChem CID 118216781) has the molecular formula C21H19ClN6O and a molecular weight of 406.88 g/mol. Its IUPAC name is 4-[3-(3-chlorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[3-(3-chlorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine
PubChem CID118216781
Molecular FormulaC21H19ClN6O
Molecular Weight406.88 g/mol
Exact Mass406.13
IUPAC Name4-[3-(3-chlorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine
SMILESClc1cccc(-c2nnc3cc(-c4ccnc(NC5CCOCC5)n4)ccn23)c1
InChIInChI=1S/C21H19ClN6O/c22-16-3-1-2-15(12-16)20-27-26-19-13-14(5-9-28(19)20)18-4-8-23-21(25-18)24-17-6-10-29-11-7-17/h1-5,8-9,12-13,17H,6-7,10-11H2,(H,23,24,25)
InChIKeyFYRQWJUGFCBKFB-UHFFFAOYSA-N
XLogP4.10
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.88
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-chlorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine?
The IUPAC name of 4-[3-(3-chlorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine (CID 118216781) is 4-[3-(3-chlorophenyl)-[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-(3-chlorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine?
The canonical SMILES for 4-[3-(3-chlorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine is Clc1cccc(-c2nnc3cc(-c4ccnc(NC5CCOCC5)n4)ccn23)c1.
What is the InChIKey of 4-[3-(3-chlorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine?
The InChIKey is FYRQWJUGFCBKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN6O/c22-16-3-1-2-15(12-16)20-27-26-19-13-14(5-9-28(19)20)18-4-8-23-21(25-18)24-17-6-10-29-11-7-17/h1-5,8-9,12-13,17H,6-7,10-11H2,(H,23,24,25).
What are the key properties of 4-[3-(3-chlorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine?
4-[3-(3-chlorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine has a molecular weight of 406.88 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-chlorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 118216781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).