2-[(2,6-difluorophenyl)methyl]-8-(2,6-dimethyl-4-pyridinyl)-7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine

C25H19F3N6 — CID 146490911

IUPAC2-[(2,6-difluorophenyl)methyl]-8-(2,6-dimethyl-4-pyridinyl)-7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
SMILESCc1cc(-c2c(-c3ccc(F)cc3)nc(N)n3nc(Cc4c(F)cccc4F)nc23)cc(C)n1
InChIInChI=1S/C25H19F3N6/c1-13-10-16(11-14(2)30-13)22-23(15-6-8-17(26)9-7-15)32-25(29)34-24(22)31-21(33-34)12-18-19(27)4-3-5-20(18)28/h3-11H,12H2,1-2H3,(H2,29,32)
InChIKeyAMRZGYQWVDQOFS-UHFFFAOYSA-N
MW460.46 g/mol
LogP5.06
Rot. Bonds4

About 2-[(2,6-difluorophenyl)methyl]-8-(2,6-dimethyl-4-pyridinyl)-7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine

2-[(2,6-difluorophenyl)methyl]-8-(2,6-dimethyl-4-pyridinyl)-7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine (PubChem CID 146490911) has the molecular formula C25H19F3N6 and a molecular weight of 460.46 g/mol. Its IUPAC name is 2-[(2,6-difluorophenyl)methyl]-8-(2,6-dimethyl-4-pyridinyl)-7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine.

Molecular Properties

Compound Name2-[(2,6-difluorophenyl)methyl]-8-(2,6-dimethyl-4-pyridinyl)-7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
PubChem CID146490911
Molecular FormulaC25H19F3N6
Molecular Weight460.46 g/mol
Exact Mass460.16
IUPAC Name2-[(2,6-difluorophenyl)methyl]-8-(2,6-dimethyl-4-pyridinyl)-7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
SMILESCc1cc(-c2c(-c3ccc(F)cc3)nc(N)n3nc(Cc4c(F)cccc4F)nc23)cc(C)n1
InChIInChI=1S/C25H19F3N6/c1-13-10-16(11-14(2)30-13)22-23(15-6-8-17(26)9-7-15)32-25(29)34-24(22)31-21(33-34)12-18-19(27)4-3-5-20(18)28/h3-11H,12H2,1-2H3,(H2,29,32)
InChIKeyAMRZGYQWVDQOFS-UHFFFAOYSA-N
XLogP5.06
TPSA81.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.46
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-difluorophenyl)methyl]-8-(2,6-dimethyl-4-pyridinyl)-7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine?
The IUPAC name of 2-[(2,6-difluorophenyl)methyl]-8-(2,6-dimethyl-4-pyridinyl)-7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine (CID 146490911) is 2-[(2,6-difluorophenyl)methyl]-8-(2,6-dimethyl-4-pyridinyl)-7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine.
What is the SMILES notation for 2-[(2,6-difluorophenyl)methyl]-8-(2,6-dimethyl-4-pyridinyl)-7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine?
The canonical SMILES for 2-[(2,6-difluorophenyl)methyl]-8-(2,6-dimethyl-4-pyridinyl)-7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine is Cc1cc(-c2c(-c3ccc(F)cc3)nc(N)n3nc(Cc4c(F)cccc4F)nc23)cc(C)n1.
What is the InChIKey of 2-[(2,6-difluorophenyl)methyl]-8-(2,6-dimethyl-4-pyridinyl)-7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine?
The InChIKey is AMRZGYQWVDQOFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N6/c1-13-10-16(11-14(2)30-13)22-23(15-6-8-17(26)9-7-15)32-25(29)34-24(22)31-21(33-34)12-18-19(27)4-3-5-20(18)28/h3-11H,12H2,1-2H3,(H2,29,32).
What are the key properties of 2-[(2,6-difluorophenyl)methyl]-8-(2,6-dimethyl-4-pyridinyl)-7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine?
2-[(2,6-difluorophenyl)methyl]-8-(2,6-dimethyl-4-pyridinyl)-7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine has a molecular weight of 460.46 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-difluorophenyl)methyl]-8-(2,6-dimethyl-4-pyridinyl)-7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine is sourced from PubChem (CID 146490911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).