2-amino-4'-(3-cyclopropyl-3-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

C35H45FN6 — CID 176712366

About 2-amino-4'-(3-cyclopropyl-3-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'-(3-cyclopropyl-3-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 176712366) has the molecular formula C35H45FN6 and a molecular weight of 568.79 g/mol. Its IUPAC name is 2-amino-4'-(3-cyclopropyl-3-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'-(3-cyclopropyl-3-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: 176712366
• Molecular Formula: C35H45FN6
• Molecular Weight: 568.79 g/mol
• Exact Mass: 568.37
• IUPAC Name: 2-amino-4'-(3-cyclopropyl-3-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: CC1CCC2(CCc3c(nc(CCC45CCCN4CC(F)C5)nc3N3CC(C)(C4CC4)C3)C2)c2c1ccc(N)c2C#N
• InChI: InChI=1S/C35H45FN6/c1-22-8-12-34(31-25(22)6-7-28(38)27(31)18-37)13-9-26-29(17-34)39-30(10-14-35-11-3-15-42(35)19-24(36)16-35)40-32(26)41-20-33(2,21-41)23-4-5-23/h6-7,22-24H,3-5,8-17,19-21,38H2,1-2H3
• InChIKey: AVFYKPHMMULNKQ-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 82.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.79
LogP ≤ 5	6.00
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'-(3-cyclopropyl-3-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'-(3-cyclopropyl-3-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 176712366) is 2-amino-4'-(3-cyclopropyl-3-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'-(3-cyclopropyl-3-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'-(3-cyclopropyl-3-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 CC1CCC2(CCc3c(nc(CCC45CCCN4CC(F)C5)nc3N3CC(C)(C4CC4)C3)C2)c2c1ccc(N)c2C#N.

What is the InChIKey of 2-amino-4'-(3-cyclopropyl-3-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 AVFYKPHMMULNKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45FN6/c1-22-8-12-34(31-25(22)6-7-28(38)27(31)18-37)13-9-26-29(17-34)39-30(10-14-35-11-3-15-42(35)19-24(36)16-35)40-32(26)41-20-33(2,21-41)23-4-5-23/h6-7,22-24H,3-5,8-17,19-21,38H2,1-2H3.

What are the key properties of 2-amino-4'-(3-cyclopropyl-3-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'-(3-cyclopropyl-3-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 568.79 g/mol, XLogP of 6.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4'-(3-cyclopropyl-3-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 176712366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).