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

C31H39FN6O3 — CID 171640715

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

2'-amino-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-5'-methyl-4-(1,4-oxazepan-4-yl)spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile (PubChem CID 171640715) has the molecular formula C31H39FN6O3 and a molecular weight of 562.69 g/mol. Its IUPAC name is 2'-amino-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-5'-methyl-4-(1,4-oxazepan-4-yl)spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile.

Molecular Properties

• Compound Name: 2'-amino-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-5'-methyl-4-(1,4-oxazepan-4-yl)spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile
• PubChem CID: 171640715
• Molecular Formula: C31H39FN6O3
• Molecular Weight: 562.69 g/mol
• Exact Mass: 562.31
• IUPAC Name: 2'-amino-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-5'-methyl-4-(1,4-oxazepan-4-yl)spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile
• SMILES: CC1CCC2(Cc3nc(OCC45CCCN4CC(F)C5)nc(N4CCCOCC4)c3CO2)c2c1ccc(N)c2C#N
• InChI: InChI=1S/C31H39FN6O3/c1-20-6-8-31(27-22(20)4-5-25(34)23(27)16-33)15-26-24(18-41-31)28(37-9-3-12-39-13-11-37)36-29(35-26)40-19-30-7-2-10-38(30)17-21(32)14-30/h4-5,20-21H,2-3,6-15,17-19,34H2,1H3
• InChIKey: NIFXHCPSENWVQA-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 109.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.69
LogP ≤ 5	3.98
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-(1,4-oxazepan-4-yl)spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile?

The IUPAC name of 2'-amino-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-5'-methyl-4-(1,4-oxazepan-4-yl)spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile (CID 171640715) is 2'-amino-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-5'-methyl-4-(1,4-oxazepan-4-yl)spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-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-(1,4-oxazepan-4-yl)spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile?

The canonical SMILES for 2'-amino-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-5'-methyl-4-(1,4-oxazepan-4-yl)spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile is CC1CCC2(Cc3nc(OCC45CCCN4CC(F)C5)nc(N4CCCOCC4)c3CO2)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-(1,4-oxazepan-4-yl)spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile?

The InChIKey is NIFXHCPSENWVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39FN6O3/c1-20-6-8-31(27-22(20)4-5-25(34)23(27)16-33)15-26-24(18-41-31)28(37-9-3-12-39-13-11-37)36-29(35-26)40-19-30-7-2-10-38(30)17-21(32)14-30/h4-5,20-21H,2-3,6-15,17-19,34H2,1H3.

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

2'-amino-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-5'-methyl-4-(1,4-oxazepan-4-yl)spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile has a molecular weight of 562.69 g/mol, XLogP of 3.98, 4 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-(1,4-oxazepan-4-yl)spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile is sourced from PubChem (CID 171640715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).