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

C30H35F3N6O3 — CID 176712236

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

2'-amino-4-[3,3-difluoro-2-(hydroxymethyl)azetidin-1-yl]-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-5'-methylspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile (PubChem CID 176712236) has the molecular formula C30H35F3N6O3 and a molecular weight of 584.64 g/mol. Its IUPAC name is 2'-amino-4-[3,3-difluoro-2-(hydroxymethyl)azetidin-1-yl]-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-5'-methylspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile.

Molecular Properties

• Compound Name: 2'-amino-4-[3,3-difluoro-2-(hydroxymethyl)azetidin-1-yl]-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-5'-methylspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile
• PubChem CID: 176712236
• Molecular Formula: C30H35F3N6O3
• Molecular Weight: 584.64 g/mol
• Exact Mass: 584.27
• IUPAC Name: 2'-amino-4-[3,3-difluoro-2-(hydroxymethyl)azetidin-1-yl]-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-5'-methylspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile
• SMILES: CC1CCC2(Cc3nc(OCC45CCCN4CC(F)C5)nc(N4CC(F)(F)C4CO)c3CO2)c2c1ccc(N)c2C#N
• InChI: InChI=1S/C30H35F3N6O3/c1-17-5-7-29(25-19(17)3-4-22(35)20(25)11-34)10-23-21(14-42-29)26(39-15-30(32,33)24(39)13-40)37-27(36-23)41-16-28-6-2-8-38(28)12-18(31)9-28/h3-4,17-18,24,40H,2,5-10,12-16,35H2,1H3
• InChIKey: DQAHXKQVGLPZCV-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 120.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.64
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	2
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-4-[3,3-difluoro-2-(hydroxymethyl)azetidin-1-yl]-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-5'-methylspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile?

The IUPAC name of 2'-amino-4-[3,3-difluoro-2-(hydroxymethyl)azetidin-1-yl]-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-5'-methylspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile (CID 176712236) is 2'-amino-4-[3,3-difluoro-2-(hydroxymethyl)azetidin-1-yl]-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-5'-methylspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile.

What is the SMILES notation for 2'-amino-4-[3,3-difluoro-2-(hydroxymethyl)azetidin-1-yl]-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-5'-methylspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile?

The canonical SMILES for 2'-amino-4-[3,3-difluoro-2-(hydroxymethyl)azetidin-1-yl]-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-5'-methylspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile is CC1CCC2(Cc3nc(OCC45CCCN4CC(F)C5)nc(N4CC(F)(F)C4CO)c3CO2)c2c1ccc(N)c2C#N.

What is the InChIKey of 2'-amino-4-[3,3-difluoro-2-(hydroxymethyl)azetidin-1-yl]-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-5'-methylspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile?

The InChIKey is DQAHXKQVGLPZCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F3N6O3/c1-17-5-7-29(25-19(17)3-4-22(35)20(25)11-34)10-23-21(14-42-29)26(39-15-30(32,33)24(39)13-40)37-27(36-23)41-16-28-6-2-8-38(28)12-18(31)9-28/h3-4,17-18,24,40H,2,5-10,12-16,35H2,1H3.

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

2'-amino-4-[3,3-difluoro-2-(hydroxymethyl)azetidin-1-yl]-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-5'-methylspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile has a molecular weight of 584.64 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2'-amino-4-[3,3-difluoro-2-(hydroxymethyl)azetidin-1-yl]-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-5'-methylspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile is sourced from PubChem (CID 176712236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).