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

C32H38FN7O — CID 176712384

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

2-amino-4'-[3-(cyanomethyl)azetidin-1-yl]-2'-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-5-methylspiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile (PubChem CID 176712384) has the molecular formula C32H38FN7O and a molecular weight of 555.70 g/mol. Its IUPAC name is 2-amino-4'-[3-(cyanomethyl)azetidin-1-yl]-2'-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-5-methylspiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4'-[3-(cyanomethyl)azetidin-1-yl]-2'-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-5-methylspiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile
• PubChem CID: 176712384
• Molecular Formula: C32H38FN7O
• Molecular Weight: 555.70 g/mol
• Exact Mass: 555.31
• IUPAC Name: 2-amino-4'-[3-(cyanomethyl)azetidin-1-yl]-2'-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-5-methylspiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile
• SMILES: CC1CCC2(CCc3c(nc(OCC45CCCN4CC(F)C5)nc3N3CC(CC#N)C3)C2)c2c1ccc(N)c2C#N
• InChI: InChI=1S/C32H38FN7O/c1-20-5-9-31(28-23(20)3-4-26(36)25(28)15-35)10-6-24-27(14-31)37-30(38-29(24)39-16-21(17-39)7-11-34)41-19-32-8-2-12-40(32)18-22(33)13-32/h3-4,20-22H,2,5-10,12-14,16-19,36H2,1H3
• InChIKey: QEASWTNTJFEZJO-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 115.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.70
LogP ≤ 5	4.56
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-4'-[3-(cyanomethyl)azetidin-1-yl]-2'-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-5-methylspiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile?

The IUPAC name of 2-amino-4'-[3-(cyanomethyl)azetidin-1-yl]-2'-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-5-methylspiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile (CID 176712384) is 2-amino-4'-[3-(cyanomethyl)azetidin-1-yl]-2'-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-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-(cyanomethyl)azetidin-1-yl]-2'-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-5-methylspiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile?

The canonical SMILES for 2-amino-4'-[3-(cyanomethyl)azetidin-1-yl]-2'-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-5-methylspiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile is CC1CCC2(CCc3c(nc(OCC45CCCN4CC(F)C5)nc3N3CC(CC#N)C3)C2)c2c1ccc(N)c2C#N.

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

The InChIKey is QEASWTNTJFEZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38FN7O/c1-20-5-9-31(28-23(20)3-4-26(36)25(28)15-35)10-6-24-27(14-31)37-30(38-29(24)39-16-21(17-39)7-11-34)41-19-32-8-2-12-40(32)18-22(33)13-32/h3-4,20-22H,2,5-10,12-14,16-19,36H2,1H3.

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

2-amino-4'-[3-(cyanomethyl)azetidin-1-yl]-2'-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-5-methylspiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile has a molecular weight of 555.70 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4'-[3-(cyanomethyl)azetidin-1-yl]-2'-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-5-methylspiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile is sourced from PubChem (CID 176712384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).