(5'S,7S)-2'-amino-2-[2-[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethoxy]-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

C32H41FN6O3 — CID 171641163

About (5'S,7S)-2'-amino-2-[2-[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethoxy]-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

(5'S,7S)-2'-amino-2-[2-[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethoxy]-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 171641163) has the molecular formula C32H41FN6O3 and a molecular weight of 576.72 g/mol. Its IUPAC name is (5'S,7S)-2'-amino-2-[2-[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethoxy]-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: (5'S,7S)-2'-amino-2-[2-[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethoxy]-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: 171641163
• Molecular Formula: C32H41FN6O3
• Molecular Weight: 576.72 g/mol
• Exact Mass: 576.32
• IUPAC Name: (5'S,7S)-2'-amino-2-[2-[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethoxy]-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: C[C@H]1CC[C@]2(Cc3nc(OCCC45CCCN4C[C@H](F)C5)nc(N4CCCOCC4)c3CO2)c2c1ccc(N)c2C#N
• InChI: InChI=1S/C32H41FN6O3/c1-21-6-8-32(28-23(21)4-5-26(35)24(28)18-34)17-27-25(20-42-32)29(38-10-3-13-40-15-12-38)37-30(36-27)41-14-9-31-7-2-11-39(31)19-22(33)16-31/h4-5,21-22H,2-3,6-17,19-20,35H2,1H3/t21-,22+,31?,32-/m0/s1
• InChIKey: USAQZIVREMSSTR-WMQWHBPRSA-N
• XLogP: 4.37
• TPSA: 109.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.72
LogP ≤ 5	4.37
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 (5'S,7S)-2'-amino-2-[2-[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethoxy]-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 (5'S,7S)-2'-amino-2-[2-[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethoxy]-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 171641163) is (5'S,7S)-2'-amino-2-[2-[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethoxy]-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 (5'S,7S)-2'-amino-2-[2-[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethoxy]-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 (5'S,7S)-2'-amino-2-[2-[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethoxy]-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 C[C@H]1CC[C@]2(Cc3nc(OCCC45CCCN4C[C@H](F)C5)nc(N4CCCOCC4)c3CO2)c2c1ccc(N)c2C#N.

What is the InChIKey of (5'S,7S)-2'-amino-2-[2-[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethoxy]-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 USAQZIVREMSSTR-WMQWHBPRSA-N. The full InChI is InChI=1S/C32H41FN6O3/c1-21-6-8-32(28-23(21)4-5-26(35)24(28)18-34)17-27-25(20-42-32)29(38-10-3-13-40-15-12-38)37-30(36-27)41-14-9-31-7-2-11-39(31)19-22(33)16-31/h4-5,21-22H,2-3,6-17,19-20,35H2,1H3/t21-,22+,31?,32-/m0/s1.

What are the key properties of (5'S,7S)-2'-amino-2-[2-[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethoxy]-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?

(5'S,7S)-2'-amino-2-[2-[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethoxy]-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 576.72 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5'S,7S)-2'-amino-2-[2-[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethoxy]-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 171641163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).