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

C32H37FN8O2 — CID 176712269

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

(5'S,7S)-2'-amino-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5'-methyl-4-(3-pyrazol-1-ylazetidin-1-yl)spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile (PubChem CID 176712269) has the molecular formula C32H37FN8O2 and a molecular weight of 584.70 g/mol. Its IUPAC name is (5'S,7S)-2'-amino-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5'-methyl-4-(3-pyrazol-1-ylazetidin-1-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-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5'-methyl-4-(3-pyrazol-1-ylazetidin-1-yl)spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile
• PubChem CID: 176712269
• Molecular Formula: C32H37FN8O2
• Molecular Weight: 584.70 g/mol
• Exact Mass: 584.30
• IUPAC Name: (5'S,7S)-2'-amino-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5'-methyl-4-(3-pyrazol-1-ylazetidin-1-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(OC[C@@]45CCCN4C[C@H](F)C5)nc(N4CC(n5cccn5)C4)c3CO2)c2c1ccc(N)c2C#N
• InChI: InChI=1S/C32H37FN8O2/c1-20-6-8-32(28-23(20)4-5-26(35)24(28)14-34)13-27-25(18-43-32)29(39-16-22(17-39)41-11-3-9-36-41)38-30(37-27)42-19-31-7-2-10-40(31)15-21(33)12-31/h3-5,9,11,20-22H,2,6-8,10,12-13,15-19,35H2,1H3/t20-,21+,31-,32-/m0/s1
• InChIKey: BQXHHGVZKFNJAP-OTWWGAIPSA-N
• XLogP: 4.01
• TPSA: 118.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.70
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5'-methyl-4-(3-pyrazol-1-ylazetidin-1-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-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5'-methyl-4-(3-pyrazol-1-ylazetidin-1-yl)spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile (CID 176712269) is (5'S,7S)-2'-amino-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5'-methyl-4-(3-pyrazol-1-ylazetidin-1-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-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5'-methyl-4-(3-pyrazol-1-ylazetidin-1-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-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5'-methyl-4-(3-pyrazol-1-ylazetidin-1-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(OC[C@@]45CCCN4C[C@H](F)C5)nc(N4CC(n5cccn5)C4)c3CO2)c2c1ccc(N)c2C#N.

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

The InChIKey is BQXHHGVZKFNJAP-OTWWGAIPSA-N. The full InChI is InChI=1S/C32H37FN8O2/c1-20-6-8-32(28-23(20)4-5-26(35)24(28)14-34)13-27-25(18-43-32)29(39-16-22(17-39)41-11-3-9-36-41)38-30(37-27)42-19-31-7-2-10-40(31)15-21(33)12-31/h3-5,9,11,20-22H,2,6-8,10,12-13,15-19,35H2,1H3/t20-,21+,31-,32-/m0/s1.

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

(5'S,7S)-2'-amino-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5'-methyl-4-(3-pyrazol-1-ylazetidin-1-yl)spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile has a molecular weight of 584.70 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5'S,7S)-2'-amino-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5'-methyl-4-(3-pyrazol-1-ylazetidin-1-yl)spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile is sourced from PubChem (CID 176712269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).