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

C21H20ClN7O — CID 118216858

IUPAC4-[3-[(3-chloro-2-pyridinyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine
SMILESClc1cccnc1Cc1nnc2cc(-c3ccnc(NC4CCOCC4)n3)ccn12
InChIInChI=1S/C21H20ClN7O/c22-16-2-1-7-23-18(16)13-20-28-27-19-12-14(4-9-29(19)20)17-3-8-24-21(26-17)25-15-5-10-30-11-6-15/h1-4,7-9,12,15H,5-6,10-11,13H2,(H,24,25,26)
InChIKeyCZDWASWDPAECNT-UHFFFAOYSA-N
MW421.89 g/mol
LogP3.42
Rot. Bonds5

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

4-[3-[(3-chloro-2-pyridinyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine (PubChem CID 118216858) has the molecular formula C21H20ClN7O and a molecular weight of 421.89 g/mol. Its IUPAC name is 4-[3-[(3-chloro-2-pyridinyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[3-[(3-chloro-2-pyridinyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine
PubChem CID118216858
Molecular FormulaC21H20ClN7O
Molecular Weight421.89 g/mol
Exact Mass421.14
IUPAC Name4-[3-[(3-chloro-2-pyridinyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine
SMILESClc1cccnc1Cc1nnc2cc(-c3ccnc(NC4CCOCC4)n3)ccn12
InChIInChI=1S/C21H20ClN7O/c22-16-2-1-7-23-18(16)13-20-28-27-19-12-14(4-9-29(19)20)17-3-8-24-21(26-17)25-15-5-10-30-11-6-15/h1-4,7-9,12,15H,5-6,10-11,13H2,(H,24,25,26)
InChIKeyCZDWASWDPAECNT-UHFFFAOYSA-N
XLogP3.42
TPSA90.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.89
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3-chloro-2-pyridinyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine?
The IUPAC name of 4-[3-[(3-chloro-2-pyridinyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine (CID 118216858) is 4-[3-[(3-chloro-2-pyridinyl)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-[(3-chloro-2-pyridinyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine?
The canonical SMILES for 4-[3-[(3-chloro-2-pyridinyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine is Clc1cccnc1Cc1nnc2cc(-c3ccnc(NC4CCOCC4)n3)ccn12.
What is the InChIKey of 4-[3-[(3-chloro-2-pyridinyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine?
The InChIKey is CZDWASWDPAECNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN7O/c22-16-2-1-7-23-18(16)13-20-28-27-19-12-14(4-9-29(19)20)17-3-8-24-21(26-17)25-15-5-10-30-11-6-15/h1-4,7-9,12,15H,5-6,10-11,13H2,(H,24,25,26).
What are the key properties of 4-[3-[(3-chloro-2-pyridinyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine?
4-[3-[(3-chloro-2-pyridinyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine has a molecular weight of 421.89 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3-chloro-2-pyridinyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 118216858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).