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

C32H39FN6O3 — CID 176712450

About 2'-amino-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-5'-methyl-4-[3-(oxetan-2-yl)azetidin-1-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-[3-(oxetan-2-yl)azetidin-1-yl]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile (PubChem CID 176712450) has the molecular formula C32H39FN6O3 and a molecular weight of 574.70 g/mol. Its IUPAC name is 2'-amino-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-5'-methyl-4-[3-(oxetan-2-yl)azetidin-1-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-[3-(oxetan-2-yl)azetidin-1-yl]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile
• PubChem CID: 176712450
• Molecular Formula: C32H39FN6O3
• Molecular Weight: 574.70 g/mol
• Exact Mass: 574.31
• IUPAC Name: 2'-amino-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-5'-methyl-4-[3-(oxetan-2-yl)azetidin-1-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(N4CC(C5CCO5)C4)c3CO2)c2c1ccc(N)c2C#N
• InChI: InChI=1S/C32H39FN6O3/c1-19-5-8-32(28-22(19)3-4-25(35)23(28)13-34)12-26-24(17-42-32)29(38-14-20(15-38)27-6-10-40-27)37-30(36-26)41-18-31-7-2-9-39(31)16-21(33)11-31/h3-4,19-21,27H,2,5-12,14-18,35H2,1H3
• InChIKey: RGKCELPOEVMITC-UHFFFAOYSA-N
• XLogP: 3.98
• 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	574.70
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-[3-(oxetan-2-yl)azetidin-1-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-[3-(oxetan-2-yl)azetidin-1-yl]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile (CID 176712450) is 2'-amino-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-5'-methyl-4-[3-(oxetan-2-yl)azetidin-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 2'-amino-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-5'-methyl-4-[3-(oxetan-2-yl)azetidin-1-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-[3-(oxetan-2-yl)azetidin-1-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(N4CC(C5CCO5)C4)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-[3-(oxetan-2-yl)azetidin-1-yl]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile?

The InChIKey is RGKCELPOEVMITC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39FN6O3/c1-19-5-8-32(28-22(19)3-4-25(35)23(28)13-34)12-26-24(17-42-32)29(38-14-20(15-38)27-6-10-40-27)37-30(36-26)41-18-31-7-2-9-39(31)16-21(33)11-31/h3-4,19-21,27H,2,5-12,14-18,35H2,1H3.

What are the key properties of 2'-amino-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-5'-methyl-4-[3-(oxetan-2-yl)azetidin-1-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-[3-(oxetan-2-yl)azetidin-1-yl]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile has a molecular weight of 574.70 g/mol, XLogP of 3.98, 5 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-[3-(oxetan-2-yl)azetidin-1-yl]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile is sourced from PubChem (CID 176712450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).