2-[(2,6-difluorophenyl)methyl]-8-(3-methylbenzimidazol-5-yl)-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine

C23H16F2N8O — CID 146490643

IUPAC2-[(2,6-difluorophenyl)methyl]-8-(3-methylbenzimidazol-5-yl)-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
SMILESCn1cnc2ccc(-c3c(-c4ncco4)nc(N)n4nc(Cc5c(F)cccc5F)nc34)cc21
InChIInChI=1S/C23H16F2N8O/c1-32-11-28-16-6-5-12(9-17(16)32)19-20(22-27-7-8-34-22)30-23(26)33-21(19)29-18(31-33)10-13-14(24)3-2-4-15(13)25/h2-9,11H,10H2,1H3,(H2,26,30)
InChIKeyUABYOPZHIAEXOX-UHFFFAOYSA-N
MW458.43 g/mol
LogP3.78
Rot. Bonds4

About 2-[(2,6-difluorophenyl)methyl]-8-(3-methylbenzimidazol-5-yl)-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine

2-[(2,6-difluorophenyl)methyl]-8-(3-methylbenzimidazol-5-yl)-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine (PubChem CID 146490643) has the molecular formula C23H16F2N8O and a molecular weight of 458.43 g/mol. Its IUPAC name is 2-[(2,6-difluorophenyl)methyl]-8-(3-methylbenzimidazol-5-yl)-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine.

Molecular Properties

Compound Name2-[(2,6-difluorophenyl)methyl]-8-(3-methylbenzimidazol-5-yl)-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
PubChem CID146490643
Molecular FormulaC23H16F2N8O
Molecular Weight458.43 g/mol
Exact Mass458.14
IUPAC Name2-[(2,6-difluorophenyl)methyl]-8-(3-methylbenzimidazol-5-yl)-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
SMILESCn1cnc2ccc(-c3c(-c4ncco4)nc(N)n4nc(Cc5c(F)cccc5F)nc34)cc21
InChIInChI=1S/C23H16F2N8O/c1-32-11-28-16-6-5-12(9-17(16)32)19-20(22-27-7-8-34-22)30-23(26)33-21(19)29-18(31-33)10-13-14(24)3-2-4-15(13)25/h2-9,11H,10H2,1H3,(H2,26,30)
InChIKeyUABYOPZHIAEXOX-UHFFFAOYSA-N
XLogP3.78
TPSA112.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.43
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-difluorophenyl)methyl]-8-(3-methylbenzimidazol-5-yl)-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine?
The IUPAC name of 2-[(2,6-difluorophenyl)methyl]-8-(3-methylbenzimidazol-5-yl)-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine (CID 146490643) is 2-[(2,6-difluorophenyl)methyl]-8-(3-methylbenzimidazol-5-yl)-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine.
What is the SMILES notation for 2-[(2,6-difluorophenyl)methyl]-8-(3-methylbenzimidazol-5-yl)-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine?
The canonical SMILES for 2-[(2,6-difluorophenyl)methyl]-8-(3-methylbenzimidazol-5-yl)-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine is Cn1cnc2ccc(-c3c(-c4ncco4)nc(N)n4nc(Cc5c(F)cccc5F)nc34)cc21.
What is the InChIKey of 2-[(2,6-difluorophenyl)methyl]-8-(3-methylbenzimidazol-5-yl)-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine?
The InChIKey is UABYOPZHIAEXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F2N8O/c1-32-11-28-16-6-5-12(9-17(16)32)19-20(22-27-7-8-34-22)30-23(26)33-21(19)29-18(31-33)10-13-14(24)3-2-4-15(13)25/h2-9,11H,10H2,1H3,(H2,26,30).
What are the key properties of 2-[(2,6-difluorophenyl)methyl]-8-(3-methylbenzimidazol-5-yl)-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine?
2-[(2,6-difluorophenyl)methyl]-8-(3-methylbenzimidazol-5-yl)-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine has a molecular weight of 458.43 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-difluorophenyl)methyl]-8-(3-methylbenzimidazol-5-yl)-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine is sourced from PubChem (CID 146490643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).