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

C21H18ClFN6O — CID 118216764

IUPAC4-[3-(2-chloro-4-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine
SMILESFc1ccc(-c2nnc3cc(-c4ccnc(NC5CCOCC5)n4)ccn23)c(Cl)c1
InChIInChI=1S/C21H18ClFN6O/c22-17-12-14(23)1-2-16(17)20-28-27-19-11-13(4-8-29(19)20)18-3-7-24-21(26-18)25-15-5-9-30-10-6-15/h1-4,7-8,11-12,15H,5-6,9-10H2,(H,24,25,26)
InChIKeyIAGVPVLAZOMGDO-UHFFFAOYSA-N
MW424.87 g/mol
LogP4.24
Rot. Bonds4

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

4-[3-(2-chloro-4-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine (PubChem CID 118216764) has the molecular formula C21H18ClFN6O and a molecular weight of 424.87 g/mol. Its IUPAC name is 4-[3-(2-chloro-4-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[3-(2-chloro-4-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine
PubChem CID118216764
Molecular FormulaC21H18ClFN6O
Molecular Weight424.87 g/mol
Exact Mass424.12
IUPAC Name4-[3-(2-chloro-4-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine
SMILESFc1ccc(-c2nnc3cc(-c4ccnc(NC5CCOCC5)n4)ccn23)c(Cl)c1
InChIInChI=1S/C21H18ClFN6O/c22-17-12-14(23)1-2-16(17)20-28-27-19-11-13(4-8-29(19)20)18-3-7-24-21(26-18)25-15-5-9-30-10-6-15/h1-4,7-8,11-12,15H,5-6,9-10H2,(H,24,25,26)
InChIKeyIAGVPVLAZOMGDO-UHFFFAOYSA-N
XLogP4.24
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.87
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[3-(3-chlorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine
CID 118216781
4-[3-[(2-chlorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine
CID 118216698
4-[3-[(4-chlorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine
CID 118216277
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
4-[3-[1-(4-chlorophenyl)-2-methylpropyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine
CID 118216980
4-[3-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine
CID 118216693
N-(oxan-4-yl)-4-[3-(1-phenylethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]pyrimidin-2-amine
CID 118216625
4-[3-[1-[(2-fluoro-5-methylphenyl)methyl]piperidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine
CID 123915710
(3S)-3-(4-methoxyphenyl)-2-methyl-3-[7-[2-(oxan-4-ylamino)pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propan-1-ol
CID 134217086
1-[(3-chloro-4-fluorophenyl)methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[(4-chloro-3-fluorophenyl)methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 158548426
4-[3-(1,3-diimino-1-phenylbutan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine
CID 123943157
1-[1-(3-chloro-5-fluorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 78160984

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-chloro-4-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine?
The IUPAC name of 4-[3-(2-chloro-4-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine (CID 118216764) is 4-[3-(2-chloro-4-fluorophenyl)-[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-chloro-4-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine?
The canonical SMILES for 4-[3-(2-chloro-4-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine is Fc1ccc(-c2nnc3cc(-c4ccnc(NC5CCOCC5)n4)ccn23)c(Cl)c1.
What is the InChIKey of 4-[3-(2-chloro-4-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine?
The InChIKey is IAGVPVLAZOMGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN6O/c22-17-12-14(23)1-2-16(17)20-28-27-19-11-13(4-8-29(19)20)18-3-7-24-21(26-18)25-15-5-9-30-10-6-15/h1-4,7-8,11-12,15H,5-6,9-10H2,(H,24,25,26).
What are the key properties of 4-[3-(2-chloro-4-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine?
4-[3-(2-chloro-4-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine has a molecular weight of 424.87 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-chloro-4-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 118216764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).