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

C21H21N7O — CID 118216372

IUPACN-(oxan-4-yl)-4-[3-(pyridin-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]pyrimidin-2-amine
SMILESc1ccc(Cc2nnc3cc(-c4ccnc(NC5CCOCC5)n4)ccn23)nc1
InChIInChI=1S/C21H21N7O/c1-2-8-22-17(3-1)14-20-27-26-19-13-15(5-10-28(19)20)18-4-9-23-21(25-18)24-16-6-11-29-12-7-16/h1-5,8-10,13,16H,6-7,11-12,14H2,(H,23,24,25)
InChIKeyNZIFNDYFESFOAP-UHFFFAOYSA-N
MW387.45 g/mol
LogP2.76
Rot. Bonds5

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

N-(oxan-4-yl)-4-[3-(pyridin-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]pyrimidin-2-amine (PubChem CID 118216372) has the molecular formula C21H21N7O and a molecular weight of 387.45 g/mol. Its IUPAC name is N-(oxan-4-yl)-4-[3-(pyridin-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-(oxan-4-yl)-4-[3-(pyridin-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]pyrimidin-2-amine
PubChem CID118216372
Molecular FormulaC21H21N7O
Molecular Weight387.45 g/mol
Exact Mass387.18
IUPAC NameN-(oxan-4-yl)-4-[3-(pyridin-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]pyrimidin-2-amine
SMILESc1ccc(Cc2nnc3cc(-c4ccnc(NC5CCOCC5)n4)ccn23)nc1
InChIInChI=1S/C21H21N7O/c1-2-8-22-17(3-1)14-20-27-26-19-13-15(5-10-28(19)20)18-4-9-23-21(25-18)24-16-6-11-29-12-7-16/h1-5,8-10,13,16H,6-7,11-12,14H2,(H,23,24,25)
InChIKeyNZIFNDYFESFOAP-UHFFFAOYSA-N
XLogP2.76
TPSA90.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.45
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(oxan-4-yl)-4-[3-(pyridin-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]pyrimidin-2-amine?
The IUPAC name of N-(oxan-4-yl)-4-[3-(pyridin-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]pyrimidin-2-amine (CID 118216372) is N-(oxan-4-yl)-4-[3-(pyridin-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]pyrimidin-2-amine.
What is the SMILES notation for N-(oxan-4-yl)-4-[3-(pyridin-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]pyrimidin-2-amine?
The canonical SMILES for N-(oxan-4-yl)-4-[3-(pyridin-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]pyrimidin-2-amine is c1ccc(Cc2nnc3cc(-c4ccnc(NC5CCOCC5)n4)ccn23)nc1.
What is the InChIKey of N-(oxan-4-yl)-4-[3-(pyridin-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]pyrimidin-2-amine?
The InChIKey is NZIFNDYFESFOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O/c1-2-8-22-17(3-1)14-20-27-26-19-13-15(5-10-28(19)20)18-4-9-23-21(25-18)24-16-6-11-29-12-7-16/h1-5,8-10,13,16H,6-7,11-12,14H2,(H,23,24,25).
What are the key properties of N-(oxan-4-yl)-4-[3-(pyridin-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]pyrimidin-2-amine?
N-(oxan-4-yl)-4-[3-(pyridin-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]pyrimidin-2-amine has a molecular weight of 387.45 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxan-4-yl)-4-[3-(pyridin-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]pyrimidin-2-amine is sourced from PubChem (CID 118216372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).