2-N-benzyl-4-N-(2-fluoro-4-methoxyphenyl)-2-N-(2-methylpropyl)-6-[2-(2H-tetrazol-5-yl)phenyl]pyridine-2,4-diamine

C30H30FN7O — CID 162468435

About 2-N-benzyl-4-N-(2-fluoro-4-methoxyphenyl)-2-N-(2-methylpropyl)-6-[2-(2H-tetrazol-5-yl)phenyl]pyridine-2,4-diamine

2-N-benzyl-4-N-(2-fluoro-4-methoxyphenyl)-2-N-(2-methylpropyl)-6-[2-(2H-tetrazol-5-yl)phenyl]pyridine-2,4-diamine (PubChem CID 162468435) has the molecular formula C30H30FN7O and a molecular weight of 523.62 g/mol. Its IUPAC name is 2-N-benzyl-4-N-(2-fluoro-4-methoxyphenyl)-2-N-(2-methylpropyl)-6-[2-(2H-tetrazol-5-yl)phenyl]pyridine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-benzyl-4-N-(2-fluoro-4-methoxyphenyl)-2-N-(2-methylpropyl)-6-[2-(2H-tetrazol-5-yl)phenyl]pyridine-2,4-diamine
• PubChem CID: 162468435
• Molecular Formula: C30H30FN7O
• Molecular Weight: 523.62 g/mol
• Exact Mass: 523.25
• IUPAC Name: 2-N-benzyl-4-N-(2-fluoro-4-methoxyphenyl)-2-N-(2-methylpropyl)-6-[2-(2H-tetrazol-5-yl)phenyl]pyridine-2,4-diamine
• SMILES: COc1ccc(Nc2cc(-c3ccccc3-c3nn[nH]n3)nc(N(Cc3ccccc3)CC(C)C)c2)c(F)c1
• InChI: InChI=1S/C30H30FN7O/c1-20(2)18-38(19-21-9-5-4-6-10-21)29-16-22(32-27-14-13-23(39-3)17-26(27)31)15-28(33-29)24-11-7-8-12-25(24)30-34-36-37-35-30/h4-17,20H,18-19H2,1-3H3,(H,32,33)(H,34,35,36,37)
• InChIKey: RAJWGHUVTMXWFD-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 91.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.62
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-N-benzyl-4-N-(2-fluoro-4-methoxyphenyl)-2-N-(2-methylpropyl)-6-[2-(2H-tetrazol-5-yl)phenyl]pyridine-2,4-diamine?

The IUPAC name of 2-N-benzyl-4-N-(2-fluoro-4-methoxyphenyl)-2-N-(2-methylpropyl)-6-[2-(2H-tetrazol-5-yl)phenyl]pyridine-2,4-diamine (CID 162468435) is 2-N-benzyl-4-N-(2-fluoro-4-methoxyphenyl)-2-N-(2-methylpropyl)-6-[2-(2H-tetrazol-5-yl)phenyl]pyridine-2,4-diamine.

What is the SMILES notation for 2-N-benzyl-4-N-(2-fluoro-4-methoxyphenyl)-2-N-(2-methylpropyl)-6-[2-(2H-tetrazol-5-yl)phenyl]pyridine-2,4-diamine?

The canonical SMILES for 2-N-benzyl-4-N-(2-fluoro-4-methoxyphenyl)-2-N-(2-methylpropyl)-6-[2-(2H-tetrazol-5-yl)phenyl]pyridine-2,4-diamine is COc1ccc(Nc2cc(-c3ccccc3-c3nn[nH]n3)nc(N(Cc3ccccc3)CC(C)C)c2)c(F)c1.

What is the InChIKey of 2-N-benzyl-4-N-(2-fluoro-4-methoxyphenyl)-2-N-(2-methylpropyl)-6-[2-(2H-tetrazol-5-yl)phenyl]pyridine-2,4-diamine?

The InChIKey is RAJWGHUVTMXWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN7O/c1-20(2)18-38(19-21-9-5-4-6-10-21)29-16-22(32-27-14-13-23(39-3)17-26(27)31)15-28(33-29)24-11-7-8-12-25(24)30-34-36-37-35-30/h4-17,20H,18-19H2,1-3H3,(H,32,33)(H,34,35,36,37).

What are the key properties of 2-N-benzyl-4-N-(2-fluoro-4-methoxyphenyl)-2-N-(2-methylpropyl)-6-[2-(2H-tetrazol-5-yl)phenyl]pyridine-2,4-diamine?

2-N-benzyl-4-N-(2-fluoro-4-methoxyphenyl)-2-N-(2-methylpropyl)-6-[2-(2H-tetrazol-5-yl)phenyl]pyridine-2,4-diamine has a molecular weight of 523.62 g/mol, XLogP of 6.48, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-benzyl-4-N-(2-fluoro-4-methoxyphenyl)-2-N-(2-methylpropyl)-6-[2-(2H-tetrazol-5-yl)phenyl]pyridine-2,4-diamine is sourced from PubChem (CID 162468435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).