2-[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]piperidin-3-yl]acetonitrile

C31H39FN6O2 — CID 171640489

About 2-[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]piperidin-3-yl]acetonitrile

2-[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]piperidin-3-yl]acetonitrile (PubChem CID 171640489) has the molecular formula C31H39FN6O2 and a molecular weight of 546.69 g/mol. Its IUPAC name is 2-[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]piperidin-3-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[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]piperidin-3-yl]acetonitrile
• PubChem CID: 171640489
• Molecular Formula: C31H39FN6O2
• Molecular Weight: 546.69 g/mol
• Exact Mass: 546.31
• IUPAC Name: 2-[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]piperidin-3-yl]acetonitrile
• SMILES: N#CCC1CCCN(c2nc(OCC34CCCN3CC(F)C4)nc3c2COC2(CCCc4ccc(N)cc42)C3)C1
• InChI: InChI=1S/C31H39FN6O2/c32-23-15-30(9-3-13-38(30)18-23)20-39-29-35-27-16-31(10-1-5-22-6-7-24(34)14-26(22)31)40-19-25(27)28(36-29)37-12-2-4-21(17-37)8-11-33/h6-7,14,21,23H,1-5,8-10,12-13,15-20,34H2
• InChIKey: CWRGJRPBZSJJEN-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 100.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.69
LogP ≤ 5	4.45
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-[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]piperidin-3-yl]acetonitrile?

The IUPAC name of 2-[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]piperidin-3-yl]acetonitrile (CID 171640489) is 2-[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]piperidin-3-yl]acetonitrile.

What is the SMILES notation for 2-[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]piperidin-3-yl]acetonitrile?

The canonical SMILES for 2-[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]piperidin-3-yl]acetonitrile is N#CCC1CCCN(c2nc(OCC34CCCN3CC(F)C4)nc3c2COC2(CCCc4ccc(N)cc42)C3)C1.

What is the InChIKey of 2-[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]piperidin-3-yl]acetonitrile?

The InChIKey is CWRGJRPBZSJJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39FN6O2/c32-23-15-30(9-3-13-38(30)18-23)20-39-29-35-27-16-31(10-1-5-22-6-7-24(34)14-26(22)31)40-19-25(27)28(36-29)37-12-2-4-21(17-37)8-11-33/h6-7,14,21,23H,1-5,8-10,12-13,15-20,34H2.

What are the key properties of 2-[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]piperidin-3-yl]acetonitrile?

2-[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]piperidin-3-yl]acetonitrile has a molecular weight of 546.69 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[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]piperidin-3-yl]acetonitrile is sourced from PubChem (CID 171640489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).