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

C31H39FN6O3 — CID 176712232

About 2'-amino-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-[2-(hydroxymethyl)-3-methylazetidin-1-yl]-5'-methylspiro[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]-4-[2-(hydroxymethyl)-3-methylazetidin-1-yl]-5'-methylspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile (PubChem CID 176712232) 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]-4-[2-(hydroxymethyl)-3-methylazetidin-1-yl]-5'-methylspiro[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]-4-[2-(hydroxymethyl)-3-methylazetidin-1-yl]-5'-methylspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile
• PubChem CID: 176712232
• 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]-4-[2-(hydroxymethyl)-3-methylazetidin-1-yl]-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(C)C4CO)c3CO2)c2c1ccc(N)c2C#N
• InChI: InChI=1S/C31H39FN6O3/c1-18-6-8-31(27-21(18)4-5-24(34)22(27)12-33)11-25-23(16-41-31)28(38-13-19(2)26(38)15-39)36-29(35-25)40-17-30-7-3-9-37(30)14-20(32)10-30/h4-5,18-20,26,39H,3,6-11,13-17,34H2,1-2H3
• InChIKey: ZBBUKADONAIUOW-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 120.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.69
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-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-[2-(hydroxymethyl)-3-methylazetidin-1-yl]-5'-methylspiro[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]-4-[2-(hydroxymethyl)-3-methylazetidin-1-yl]-5'-methylspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile (CID 176712232) is 2'-amino-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-[2-(hydroxymethyl)-3-methylazetidin-1-yl]-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-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-[2-(hydroxymethyl)-3-methylazetidin-1-yl]-5'-methylspiro[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]-4-[2-(hydroxymethyl)-3-methylazetidin-1-yl]-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(C)C4CO)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]-4-[2-(hydroxymethyl)-3-methylazetidin-1-yl]-5'-methylspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile?

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

What are the key properties of 2'-amino-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-[2-(hydroxymethyl)-3-methylazetidin-1-yl]-5'-methylspiro[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]-4-[2-(hydroxymethyl)-3-methylazetidin-1-yl]-5'-methylspiro[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 3.57, 5 rotatable bonds, 2 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]-4-[2-(hydroxymethyl)-3-methylazetidin-1-yl]-5'-methylspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile is sourced from PubChem (CID 176712232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).