6-amino-3-butan-2-yl-2-(4-cyclopentyl-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl)benzonitrile;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine

C34H48FN5 — CID 176712313

About 6-amino-3-butan-2-yl-2-(4-cyclopentyl-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl)benzonitrile;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine

6-amino-3-butan-2-yl-2-(4-cyclopentyl-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl)benzonitrile;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine (PubChem CID 176712313) has the molecular formula C34H48FN5 and a molecular weight of 545.79 g/mol. Its IUPAC name is 6-amino-3-butan-2-yl-2-(4-cyclopentyl-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl)benzonitrile;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine.

Molecular Properties

• Compound Name: 6-amino-3-butan-2-yl-2-(4-cyclopentyl-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl)benzonitrile;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine
• PubChem CID: 176712313
• Molecular Formula: C34H48FN5
• Molecular Weight: 545.79 g/mol
• Exact Mass: 545.39
• IUPAC Name: 6-amino-3-butan-2-yl-2-(4-cyclopentyl-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl)benzonitrile;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine
• SMILES: CC12CCCN1CC(F)C2.CCc1nc2c(c(C3CCCC3)n1)CCC(c1c(C(C)CC)ccc(N)c1C#N)C2
• InChI: InChI=1S/C26H34N4.C8H14FN/c1-4-16(3)19-12-13-22(28)21(15-27)25(19)18-10-11-20-23(14-18)29-24(5-2)30-26(20)17-8-6-7-9-17;1-8-3-2-4-10(8)6-7(9)5-8/h12-13,16-18H,4-11,14,28H2,1-3H3;7H,2-6H2,1H3
• InChIKey: JLARKUCIOYNPPH-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 78.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.79
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-amino-3-butan-2-yl-2-(4-cyclopentyl-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl)benzonitrile;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine?

The IUPAC name of 6-amino-3-butan-2-yl-2-(4-cyclopentyl-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl)benzonitrile;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine (CID 176712313) is 6-amino-3-butan-2-yl-2-(4-cyclopentyl-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl)benzonitrile;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine.

What is the SMILES notation for 6-amino-3-butan-2-yl-2-(4-cyclopentyl-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl)benzonitrile;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine?

The canonical SMILES for 6-amino-3-butan-2-yl-2-(4-cyclopentyl-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl)benzonitrile;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine is CC12CCCN1CC(F)C2.CCc1nc2c(c(C3CCCC3)n1)CCC(c1c(C(C)CC)ccc(N)c1C#N)C2.

What is the InChIKey of 6-amino-3-butan-2-yl-2-(4-cyclopentyl-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl)benzonitrile;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine?

The InChIKey is JLARKUCIOYNPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4.C8H14FN/c1-4-16(3)19-12-13-22(28)21(15-27)25(19)18-10-11-20-23(14-18)29-24(5-2)30-26(20)17-8-6-7-9-17;1-8-3-2-4-10(8)6-7(9)5-8/h12-13,16-18H,4-11,14,28H2,1-3H3;7H,2-6H2,1H3.

What are the key properties of 6-amino-3-butan-2-yl-2-(4-cyclopentyl-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl)benzonitrile;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine?

6-amino-3-butan-2-yl-2-(4-cyclopentyl-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl)benzonitrile;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine has a molecular weight of 545.79 g/mol, XLogP of 7.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-3-butan-2-yl-2-(4-cyclopentyl-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl)benzonitrile;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine is sourced from PubChem (CID 176712313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).