4-amino-N-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]benzamide

C24H18FN7O — CID 71723720

IUPAC4-amino-N-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]benzamide
SMILESNc1ccc(C(=O)Nc2nc(-c3ccccc3)nc3c2nnn3Cc2ccccc2F)cc1
InChIInChI=1S/C24H18FN7O/c25-19-9-5-4-8-17(19)14-32-23-20(30-31-32)22(27-21(28-23)15-6-2-1-3-7-15)29-24(33)16-10-12-18(26)13-11-16/h1-13H,14,26H2,(H,27,28,29,33)
InChIKeyAOOBGFNNMUSTOH-UHFFFAOYSA-N
MW439.45 g/mol
LogP3.91
Rot. Bonds5

About 4-amino-N-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]benzamide

4-amino-N-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]benzamide (PubChem CID 71723720) has the molecular formula C24H18FN7O and a molecular weight of 439.45 g/mol. Its IUPAC name is 4-amino-N-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]benzamide.

Molecular Properties

Compound Name4-amino-N-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]benzamide
PubChem CID71723720
Molecular FormulaC24H18FN7O
Molecular Weight439.45 g/mol
Exact Mass439.16
IUPAC Name4-amino-N-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]benzamide
SMILESNc1ccc(C(=O)Nc2nc(-c3ccccc3)nc3c2nnn3Cc2ccccc2F)cc1
InChIInChI=1S/C24H18FN7O/c25-19-9-5-4-8-17(19)14-32-23-20(30-31-32)22(27-21(28-23)15-6-2-1-3-7-15)29-24(33)16-10-12-18(26)13-11-16/h1-13H,14,26H2,(H,27,28,29,33)
InChIKeyAOOBGFNNMUSTOH-UHFFFAOYSA-N
XLogP3.91
TPSA111.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.45
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]benzamide?
The IUPAC name of 4-amino-N-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]benzamide (CID 71723720) is 4-amino-N-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]benzamide.
What is the SMILES notation for 4-amino-N-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]benzamide?
The canonical SMILES for 4-amino-N-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]benzamide is Nc1ccc(C(=O)Nc2nc(-c3ccccc3)nc3c2nnn3Cc2ccccc2F)cc1.
What is the InChIKey of 4-amino-N-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]benzamide?
The InChIKey is AOOBGFNNMUSTOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN7O/c25-19-9-5-4-8-17(19)14-32-23-20(30-31-32)22(27-21(28-23)15-6-2-1-3-7-15)29-24(33)16-10-12-18(26)13-11-16/h1-13H,14,26H2,(H,27,28,29,33).
What are the key properties of 4-amino-N-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]benzamide?
4-amino-N-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]benzamide has a molecular weight of 439.45 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[3-[(2-fluorophenyl)methyl]-5-phenyltriazolo[4,5-d]pyrimidin-7-yl]benzamide is sourced from PubChem (CID 71723720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).