N-[[4-[2-[amino-(2-aminohydrazinyl)-cyclobutylmethyl]phenyl]phenyl]methyl]-2-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-4-amine

C27H32F3N7 — CID 162576723

About N-[[4-[2-[amino-(2-aminohydrazinyl)-cyclobutylmethyl]phenyl]phenyl]methyl]-2-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-4-amine

N-[[4-[2-[amino-(2-aminohydrazinyl)-cyclobutylmethyl]phenyl]phenyl]methyl]-2-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-4-amine (PubChem CID 162576723) has the molecular formula C27H32F3N7 and a molecular weight of 511.60 g/mol. Its IUPAC name is N-[[4-[2-[amino-(2-aminohydrazinyl)-cyclobutylmethyl]phenyl]phenyl]methyl]-2-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-4-amine.

Molecular Properties

• Compound Name: N-[[4-[2-[amino-(2-aminohydrazinyl)-cyclobutylmethyl]phenyl]phenyl]methyl]-2-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-4-amine
• PubChem CID: 162576723
• Molecular Formula: C27H32F3N7
• Molecular Weight: 511.60 g/mol
• Exact Mass: 511.27
• IUPAC Name: N-[[4-[2-[amino-(2-aminohydrazinyl)-cyclobutylmethyl]phenyl]phenyl]methyl]-2-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-4-amine
• SMILES: NNNC(N)(c1ccccc1-c1ccc(CNc2nc(C(F)(F)F)nc3c2CCCC3)cc1)C1CCC1
• InChI: InChI=1S/C27H32F3N7/c28-27(29,30)25-34-23-11-4-2-9-21(23)24(35-25)33-16-17-12-14-18(15-13-17)20-8-1-3-10-22(20)26(31,36-37-32)19-6-5-7-19/h1,3,8,10,12-15,19,36-37H,2,4-7,9,11,16,31-32H2,(H,33,34,35)
• InChIKey: JUCUMELVNKELMH-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 113.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.60
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-[amino-(2-aminohydrazinyl)-cyclobutylmethyl]phenyl]phenyl]methyl]-2-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-4-amine?

The IUPAC name of N-[[4-[2-[amino-(2-aminohydrazinyl)-cyclobutylmethyl]phenyl]phenyl]methyl]-2-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-4-amine (CID 162576723) is N-[[4-[2-[amino-(2-aminohydrazinyl)-cyclobutylmethyl]phenyl]phenyl]methyl]-2-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-4-amine.

What is the SMILES notation for N-[[4-[2-[amino-(2-aminohydrazinyl)-cyclobutylmethyl]phenyl]phenyl]methyl]-2-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-4-amine?

The canonical SMILES for N-[[4-[2-[amino-(2-aminohydrazinyl)-cyclobutylmethyl]phenyl]phenyl]methyl]-2-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-4-amine is NNNC(N)(c1ccccc1-c1ccc(CNc2nc(C(F)(F)F)nc3c2CCCC3)cc1)C1CCC1.

What is the InChIKey of N-[[4-[2-[amino-(2-aminohydrazinyl)-cyclobutylmethyl]phenyl]phenyl]methyl]-2-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-4-amine?

The InChIKey is JUCUMELVNKELMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N7/c28-27(29,30)25-34-23-11-4-2-9-21(23)24(35-25)33-16-17-12-14-18(15-13-17)20-8-1-3-10-22(20)26(31,36-37-32)19-6-5-7-19/h1,3,8,10,12-15,19,36-37H,2,4-7,9,11,16,31-32H2,(H,33,34,35).

What are the key properties of N-[[4-[2-[amino-(2-aminohydrazinyl)-cyclobutylmethyl]phenyl]phenyl]methyl]-2-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-4-amine?

N-[[4-[2-[amino-(2-aminohydrazinyl)-cyclobutylmethyl]phenyl]phenyl]methyl]-2-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-4-amine has a molecular weight of 511.60 g/mol, XLogP of 4.53, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[2-[amino-(2-aminohydrazinyl)-cyclobutylmethyl]phenyl]phenyl]methyl]-2-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-4-amine is sourced from PubChem (CID 162576723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).