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

C34H41FN8O — CID 176712559

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

2-amino-2'-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-5-methyl-4'-[3-(1-methylpyrazol-4-yl)azetidin-1-yl]spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile (PubChem CID 176712559) has the molecular formula C34H41FN8O and a molecular weight of 596.76 g/mol. Its IUPAC name is 2-amino-2'-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-5-methyl-4'-[3-(1-methylpyrazol-4-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-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-5-methyl-4'-[3-(1-methylpyrazol-4-yl)azetidin-1-yl]spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile
• PubChem CID: 176712559
• Molecular Formula: C34H41FN8O
• Molecular Weight: 596.76 g/mol
• Exact Mass: 596.34
• IUPAC Name: 2-amino-2'-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-5-methyl-4'-[3-(1-methylpyrazol-4-yl)azetidin-1-yl]spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile
• SMILES: CC1CCC2(CCc3c(nc(OCC45CCCN4CC(F)C5)nc3N3CC(c4cnn(C)c4)C3)C2)c2c1ccc(N)c2C#N
• InChI: InChI=1S/C34H41FN8O/c1-21-6-9-33(30-25(21)4-5-28(37)27(30)14-36)10-7-26-29(13-33)39-32(44-20-34-8-3-11-43(34)19-24(35)12-34)40-31(26)42-17-23(18-42)22-15-38-41(2)16-22/h4-5,15-16,21,23-24H,3,6-13,17-20,37H2,1-2H3
• InChIKey: XWWSCXYSAIVXIV-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 109.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.76
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-2'-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-5-methyl-4'-[3-(1-methylpyrazol-4-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-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-5-methyl-4'-[3-(1-methylpyrazol-4-yl)azetidin-1-yl]spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile (CID 176712559) is 2-amino-2'-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-5-methyl-4'-[3-(1-methylpyrazol-4-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-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-5-methyl-4'-[3-(1-methylpyrazol-4-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-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-5-methyl-4'-[3-(1-methylpyrazol-4-yl)azetidin-1-yl]spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile is CC1CCC2(CCc3c(nc(OCC45CCCN4CC(F)C5)nc3N3CC(c4cnn(C)c4)C3)C2)c2c1ccc(N)c2C#N.

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

The InChIKey is XWWSCXYSAIVXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41FN8O/c1-21-6-9-33(30-25(21)4-5-28(37)27(30)14-36)10-7-26-29(13-33)39-32(44-20-34-8-3-11-43(34)19-24(35)12-34)40-31(26)42-17-23(18-42)22-15-38-41(2)16-22/h4-5,15-16,21,23-24H,3,6-13,17-20,37H2,1-2H3.

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

2-amino-2'-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-5-methyl-4'-[3-(1-methylpyrazol-4-yl)azetidin-1-yl]spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile has a molecular weight of 596.76 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-2'-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-5-methyl-4'-[3-(1-methylpyrazol-4-yl)azetidin-1-yl]spiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile is sourced from PubChem (CID 176712559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).