2'-amino-4-[3-(3,5-dimethylpyrazol-1-yl)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

C34H41FN8O2 — CID 176712363

About 2'-amino-4-[3-(3,5-dimethylpyrazol-1-yl)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-(3,5-dimethylpyrazol-1-yl)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 176712363) has the molecular formula C34H41FN8O2 and a molecular weight of 612.75 g/mol. Its IUPAC name is 2'-amino-4-[3-(3,5-dimethylpyrazol-1-yl)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-(3,5-dimethylpyrazol-1-yl)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: 176712363
• Molecular Formula: C34H41FN8O2
• Molecular Weight: 612.75 g/mol
• Exact Mass: 612.33
• IUPAC Name: 2'-amino-4-[3-(3,5-dimethylpyrazol-1-yl)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: Cc1cc(C)n(C2CN(c3nc(OCC45CCCN4CC(F)C5)nc4c3COC3(CCC(C)c5ccc(N)c(C#N)c53)C4)C2)n1
• InChI: InChI=1S/C34H41FN8O2/c1-20-7-9-34(30-25(20)5-6-28(37)26(30)14-36)13-29-27(18-45-34)31(41-16-24(17-41)43-22(3)11-21(2)40-43)39-32(38-29)44-19-33-8-4-10-42(33)15-23(35)12-33/h5-6,11,20,23-24H,4,7-10,12-13,15-19,37H2,1-3H3
• InChIKey: RVXYFLMJCDLIAI-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 118.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.75
LogP ≤ 5	4.63
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 2'-amino-4-[3-(3,5-dimethylpyrazol-1-yl)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-(3,5-dimethylpyrazol-1-yl)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 176712363) is 2'-amino-4-[3-(3,5-dimethylpyrazol-1-yl)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-(3,5-dimethylpyrazol-1-yl)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-(3,5-dimethylpyrazol-1-yl)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 Cc1cc(C)n(C2CN(c3nc(OCC45CCCN4CC(F)C5)nc4c3COC3(CCC(C)c5ccc(N)c(C#N)c53)C4)C2)n1.

What is the InChIKey of 2'-amino-4-[3-(3,5-dimethylpyrazol-1-yl)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 RVXYFLMJCDLIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41FN8O2/c1-20-7-9-34(30-25(20)5-6-28(37)26(30)14-36)13-29-27(18-45-34)31(41-16-24(17-41)43-22(3)11-21(2)40-43)39-32(38-29)44-19-33-8-4-10-42(33)15-23(35)12-33/h5-6,11,20,23-24H,4,7-10,12-13,15-19,37H2,1-3H3.

What are the key properties of 2'-amino-4-[3-(3,5-dimethylpyrazol-1-yl)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-(3,5-dimethylpyrazol-1-yl)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 612.75 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2'-amino-4-[3-(3,5-dimethylpyrazol-1-yl)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 176712363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).