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

C35H43FN8 — CID 176712692

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

2-amino-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methyl-4'-[3-(1-methylpyrazol-3-yl)azetidin-1-yl]spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile (PubChem CID 176712692) has the molecular formula C35H43FN8 and a molecular weight of 594.78 g/mol. Its IUPAC name is 2-amino-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methyl-4'-[3-(1-methylpyrazol-3-yl)azetidin-1-yl]spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methyl-4'-[3-(1-methylpyrazol-3-yl)azetidin-1-yl]spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile
• PubChem CID: 176712692
• Molecular Formula: C35H43FN8
• Molecular Weight: 594.78 g/mol
• Exact Mass: 594.36
• IUPAC Name: 2-amino-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methyl-4'-[3-(1-methylpyrazol-3-yl)azetidin-1-yl]spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile
• SMILES: CC1CCC2(CCc3c(nc(CCC45CCCN4CC(F)C5)nc3N3CC(c4ccn(C)n4)C3)C2)c2c1ccc(N)c2C#N
• InChI: InChI=1S/C35H43FN8/c1-22-6-11-34(32-25(22)4-5-28(38)27(32)18-37)12-7-26-30(17-34)39-31(8-13-35-10-3-14-44(35)21-24(36)16-35)40-33(26)43-19-23(20-43)29-9-15-42(2)41-29/h4-5,9,15,22-24H,3,6-8,10-14,16-17,19-21,38H2,1-2H3
• InChIKey: LLGLDVVDSHIOFW-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 99.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.78
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-amino-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methyl-4'-[3-(1-methylpyrazol-3-yl)azetidin-1-yl]spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile (CID 176712692) is 2-amino-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methyl-4'-[3-(1-methylpyrazol-3-yl)azetidin-1-yl]spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile.

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

The canonical SMILES for 2-amino-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methyl-4'-[3-(1-methylpyrazol-3-yl)azetidin-1-yl]spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile is CC1CCC2(CCc3c(nc(CCC45CCCN4CC(F)C5)nc3N3CC(c4ccn(C)n4)C3)C2)c2c1ccc(N)c2C#N.

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

The InChIKey is LLGLDVVDSHIOFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43FN8/c1-22-6-11-34(32-25(22)4-5-28(38)27(32)18-37)12-7-26-30(17-34)39-31(8-13-35-10-3-14-44(35)21-24(36)16-35)40-33(26)43-19-23(20-43)29-9-15-42(2)41-29/h4-5,9,15,22-24H,3,6-8,10-14,16-17,19-21,38H2,1-2H3.

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

2-amino-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methyl-4'-[3-(1-methylpyrazol-3-yl)azetidin-1-yl]spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile has a molecular weight of 594.78 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methyl-4'-[3-(1-methylpyrazol-3-yl)azetidin-1-yl]spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile is sourced from PubChem (CID 176712692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).