2-amino-4'-(2-ethyl-2-methylazetidin-1-yl)-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methylspiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile

C34H45FN6 — CID 176712245

About 2-amino-4'-(2-ethyl-2-methylazetidin-1-yl)-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methylspiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile

2-amino-4'-(2-ethyl-2-methylazetidin-1-yl)-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methylspiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile (PubChem CID 176712245) has the molecular formula C34H45FN6 and a molecular weight of 556.77 g/mol. Its IUPAC name is 2-amino-4'-(2-ethyl-2-methylazetidin-1-yl)-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methylspiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4'-(2-ethyl-2-methylazetidin-1-yl)-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methylspiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile
• PubChem CID: 176712245
• Molecular Formula: C34H45FN6
• Molecular Weight: 556.77 g/mol
• Exact Mass: 556.37
• IUPAC Name: 2-amino-4'-(2-ethyl-2-methylazetidin-1-yl)-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methylspiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile
• SMILES: CCC1(C)CCN1c1nc(CCC23CCCN2CC(F)C3)nc2c1CCC1(CCC(C)c3ccc(N)c(C#N)c31)C2
• InChI: InChI=1S/C34H45FN6/c1-4-32(3)15-17-41(32)31-25-9-13-33(12-8-22(2)24-6-7-27(37)26(20-36)30(24)33)19-28(25)38-29(39-31)10-14-34-11-5-16-40(34)21-23(35)18-34/h6-7,22-23H,4-5,8-19,21,37H2,1-3H3
• InChIKey: NGZKBEZHEMGIBF-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 82.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.77
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-4'-(2-ethyl-2-methylazetidin-1-yl)-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methylspiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile?

The IUPAC name of 2-amino-4'-(2-ethyl-2-methylazetidin-1-yl)-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methylspiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile (CID 176712245) is 2-amino-4'-(2-ethyl-2-methylazetidin-1-yl)-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methylspiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile.

What is the SMILES notation for 2-amino-4'-(2-ethyl-2-methylazetidin-1-yl)-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methylspiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile?

The canonical SMILES for 2-amino-4'-(2-ethyl-2-methylazetidin-1-yl)-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methylspiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile is CCC1(C)CCN1c1nc(CCC23CCCN2CC(F)C3)nc2c1CCC1(CCC(C)c3ccc(N)c(C#N)c31)C2.

What is the InChIKey of 2-amino-4'-(2-ethyl-2-methylazetidin-1-yl)-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methylspiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile?

The InChIKey is NGZKBEZHEMGIBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45FN6/c1-4-32(3)15-17-41(32)31-25-9-13-33(12-8-22(2)24-6-7-27(37)26(20-36)30(24)33)19-28(25)38-29(39-31)10-14-34-11-5-16-40(34)21-23(35)18-34/h6-7,22-23H,4-5,8-19,21,37H2,1-3H3.

What are the key properties of 2-amino-4'-(2-ethyl-2-methylazetidin-1-yl)-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methylspiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile?

2-amino-4'-(2-ethyl-2-methylazetidin-1-yl)-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methylspiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile has a molecular weight of 556.77 g/mol, XLogP of 6.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4'-(2-ethyl-2-methylazetidin-1-yl)-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methylspiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile is sourced from PubChem (CID 176712245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).