3-[(2-fluorophenyl)methyl]-N-[(2S)-1-phenylpropan-2-yl]triazolo[4,5-d]pyrimidin-7-amine

C20H19FN6 — CID 100991056

About 3-[(2-fluorophenyl)methyl]-N-[(2S)-1-phenylpropan-2-yl]triazolo[4,5-d]pyrimidin-7-amine

3-[(2-fluorophenyl)methyl]-N-[(2S)-1-phenylpropan-2-yl]triazolo[4,5-d]pyrimidin-7-amine (PubChem CID 100991056) has the molecular formula C20H19FN6 and a molecular weight of 362.41 g/mol. Its IUPAC name is 3-[(2-fluorophenyl)methyl]-N-[(2S)-1-phenylpropan-2-yl]triazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

• Compound Name: 3-[(2-fluorophenyl)methyl]-N-[(2S)-1-phenylpropan-2-yl]triazolo[4,5-d]pyrimidin-7-amine
• PubChem CID: 100991056
• Molecular Formula: C20H19FN6
• Molecular Weight: 362.41 g/mol
• Exact Mass: 362.17
• IUPAC Name: 3-[(2-fluorophenyl)methyl]-N-[(2S)-1-phenylpropan-2-yl]triazolo[4,5-d]pyrimidin-7-amine
• SMILES: C[C@@H](Cc1ccccc1)Nc1ncnc2c1nnn2Cc1ccccc1F
• InChI: InChI=1S/C20H19FN6/c1-14(11-15-7-3-2-4-8-15)24-19-18-20(23-13-22-19)27(26-25-18)12-16-9-5-6-10-17(16)21/h2-10,13-14H,11-12H2,1H3,(H,22,23,24)/t14-/m0/s1
• InChIKey: UCCGAGBOOBWMCR-AWEZNQCLSA-N
• XLogP: 3.45
• TPSA: 68.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	362.41
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluorophenyl)methyl]-N-[(2S)-1-phenylpropan-2-yl]triazolo[4,5-d]pyrimidin-7-amine?

The IUPAC name of 3-[(2-fluorophenyl)methyl]-N-[(2S)-1-phenylpropan-2-yl]triazolo[4,5-d]pyrimidin-7-amine (CID 100991056) is 3-[(2-fluorophenyl)methyl]-N-[(2S)-1-phenylpropan-2-yl]triazolo[4,5-d]pyrimidin-7-amine.

What is the SMILES notation for 3-[(2-fluorophenyl)methyl]-N-[(2S)-1-phenylpropan-2-yl]triazolo[4,5-d]pyrimidin-7-amine?

The canonical SMILES for 3-[(2-fluorophenyl)methyl]-N-[(2S)-1-phenylpropan-2-yl]triazolo[4,5-d]pyrimidin-7-amine is C[C@@H](Cc1ccccc1)Nc1ncnc2c1nnn2Cc1ccccc1F.

What is the InChIKey of 3-[(2-fluorophenyl)methyl]-N-[(2S)-1-phenylpropan-2-yl]triazolo[4,5-d]pyrimidin-7-amine?

The InChIKey is UCCGAGBOOBWMCR-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H19FN6/c1-14(11-15-7-3-2-4-8-15)24-19-18-20(23-13-22-19)27(26-25-18)12-16-9-5-6-10-17(16)21/h2-10,13-14H,11-12H2,1H3,(H,22,23,24)/t14-/m0/s1.

What are the key properties of 3-[(2-fluorophenyl)methyl]-N-[(2S)-1-phenylpropan-2-yl]triazolo[4,5-d]pyrimidin-7-amine?

3-[(2-fluorophenyl)methyl]-N-[(2S)-1-phenylpropan-2-yl]triazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 362.41 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-fluorophenyl)methyl]-N-[(2S)-1-phenylpropan-2-yl]triazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 100991056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).