2-[1-acetyl-4-[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]piperazin-2-yl]acetonitrile

C32H40FN7O3 — CID 171640478

About 2-[1-acetyl-4-[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]piperazin-2-yl]acetonitrile

2-[1-acetyl-4-[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]piperazin-2-yl]acetonitrile (PubChem CID 171640478) has the molecular formula C32H40FN7O3 and a molecular weight of 589.72 g/mol. Its IUPAC name is 2-[1-acetyl-4-[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]piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[1-acetyl-4-[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]piperazin-2-yl]acetonitrile
• PubChem CID: 171640478
• Molecular Formula: C32H40FN7O3
• Molecular Weight: 589.72 g/mol
• Exact Mass: 589.32
• IUPAC Name: 2-[1-acetyl-4-[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]piperazin-2-yl]acetonitrile
• SMILES: CC(=O)N1CCN(c2nc(OCC34CCCN3CC(F)C4)nc3c2COC2(CCCc4ccc(N)cc42)C3)CC1CC#N
• InChI: InChI=1S/C32H40FN7O3/c1-21(41)40-13-12-38(18-25(40)7-10-34)29-26-19-43-32(9-2-4-22-5-6-24(35)14-27(22)32)16-28(26)36-30(37-29)42-20-31-8-3-11-39(31)17-23(33)15-31/h5-6,14,23,25H,2-4,7-9,11-13,15-20,35H2,1H3
• InChIKey: WMBFFVLYMAEFJO-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 120.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.72
LogP ≤ 5	3.27
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-[1-acetyl-4-[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]piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[1-acetyl-4-[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]piperazin-2-yl]acetonitrile (CID 171640478) is 2-[1-acetyl-4-[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]piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[1-acetyl-4-[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]piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[1-acetyl-4-[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]piperazin-2-yl]acetonitrile is CC(=O)N1CCN(c2nc(OCC34CCCN3CC(F)C4)nc3c2COC2(CCCc4ccc(N)cc42)C3)CC1CC#N.

What is the InChIKey of 2-[1-acetyl-4-[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]piperazin-2-yl]acetonitrile?

The InChIKey is WMBFFVLYMAEFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40FN7O3/c1-21(41)40-13-12-38(18-25(40)7-10-34)29-26-19-43-32(9-2-4-22-5-6-24(35)14-27(22)32)16-28(26)36-30(37-29)42-20-31-8-3-11-39(31)17-23(33)15-31/h5-6,14,23,25H,2-4,7-9,11-13,15-20,35H2,1H3.

What are the key properties of 2-[1-acetyl-4-[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]piperazin-2-yl]acetonitrile?

2-[1-acetyl-4-[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]piperazin-2-yl]acetonitrile has a molecular weight of 589.72 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-acetyl-4-[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]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 171640478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).