1-[6-amino-2'-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-4-methylazepane-4-carbonitrile

C32H41FN6O2 — CID 171640839

About 1-[6-amino-2'-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-4-methylazepane-4-carbonitrile

1-[6-amino-2'-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-4-methylazepane-4-carbonitrile (PubChem CID 171640839) has the molecular formula C32H41FN6O2 and a molecular weight of 560.72 g/mol. Its IUPAC name is 1-[6-amino-2'-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-4-methylazepane-4-carbonitrile.

Molecular Properties

• Compound Name: 1-[6-amino-2'-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-4-methylazepane-4-carbonitrile
• PubChem CID: 171640839
• Molecular Formula: C32H41FN6O2
• Molecular Weight: 560.72 g/mol
• Exact Mass: 560.33
• IUPAC Name: 1-[6-amino-2'-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-4-methylazepane-4-carbonitrile
• SMILES: CC1(C#N)CCCN(c2nc(OCC34CCCN3CC(F)C4)nc3c2COC2(CCCc4ccc(N)cc42)C3)CC1
• InChI: InChI=1S/C32H41FN6O2/c1-30(20-34)8-3-12-38(14-11-30)28-25-19-41-32(10-2-5-22-6-7-24(35)15-26(22)32)17-27(25)36-29(37-28)40-21-31-9-4-13-39(31)18-23(33)16-31/h6-7,15,23H,2-5,8-14,16-19,21,35H2,1H3
• InChIKey: GDSFXPKZUNBETA-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 100.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.72
LogP ≤ 5	4.84
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 1-[6-amino-2'-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-4-methylazepane-4-carbonitrile?

The IUPAC name of 1-[6-amino-2'-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-4-methylazepane-4-carbonitrile (CID 171640839) is 1-[6-amino-2'-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-4-methylazepane-4-carbonitrile.

What is the SMILES notation for 1-[6-amino-2'-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-4-methylazepane-4-carbonitrile?

The canonical SMILES for 1-[6-amino-2'-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-4-methylazepane-4-carbonitrile is CC1(C#N)CCCN(c2nc(OCC34CCCN3CC(F)C4)nc3c2COC2(CCCc4ccc(N)cc42)C3)CC1.

What is the InChIKey of 1-[6-amino-2'-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-4-methylazepane-4-carbonitrile?

The InChIKey is GDSFXPKZUNBETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41FN6O2/c1-30(20-34)8-3-12-38(14-11-30)28-25-19-41-32(10-2-5-22-6-7-24(35)15-26(22)32)17-27(25)36-29(37-28)40-21-31-9-4-13-39(31)18-23(33)16-31/h6-7,15,23H,2-5,8-14,16-19,21,35H2,1H3.

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

1-[6-amino-2'-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-4-methylazepane-4-carbonitrile has a molecular weight of 560.72 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-amino-2'-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-4-methylazepane-4-carbonitrile is sourced from PubChem (CID 171640839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).