5-[6-amino-2'-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-1,1-dimethylspiro[2,3-dihydronaphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide

C36H47FN8O3 — CID 171640461

About 5-[6-amino-2'-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-1,1-dimethylspiro[2,3-dihydronaphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide

5-[6-amino-2'-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-1,1-dimethylspiro[2,3-dihydronaphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide (PubChem CID 171640461) has the molecular formula C36H47FN8O3 and a molecular weight of 658.82 g/mol. Its IUPAC name is 5-[6-amino-2'-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-1,1-dimethylspiro[2,3-dihydronaphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[6-amino-2'-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-1,1-dimethylspiro[2,3-dihydronaphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• PubChem CID: 171640461
• Molecular Formula: C36H47FN8O3
• Molecular Weight: 658.82 g/mol
• Exact Mass: 658.38
• IUPAC Name: 5-[6-amino-2'-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-1,1-dimethylspiro[2,3-dihydronaphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• SMILES: CN(C)C(=O)c1cc2n(n1)CCCN(c1nc(OCC34CCCN3CC(F)C4)nc3c1COC1(CCC(C)(C)c4ccc(N)cc41)C3)C2
• InChI: InChI=1S/C36H47FN8O3/c1-34(2)10-11-36(28-15-24(38)7-8-27(28)34)18-30-26(21-48-36)31(40-33(39-30)47-22-35-9-5-13-44(35)19-23(37)17-35)43-12-6-14-45-25(20-43)16-29(41-45)32(46)42(3)4/h7-8,15-16,23H,5-6,9-14,17-22,38H2,1-4H3
• InChIKey: KROVQGCKISMAFI-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 114.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	658.82
LogP ≤ 5	4.36
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-[6-amino-2'-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-1,1-dimethylspiro[2,3-dihydronaphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?

The IUPAC name of 5-[6-amino-2'-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-1,1-dimethylspiro[2,3-dihydronaphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide (CID 171640461) is 5-[6-amino-2'-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-1,1-dimethylspiro[2,3-dihydronaphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

What is the SMILES notation for 5-[6-amino-2'-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-1,1-dimethylspiro[2,3-dihydronaphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?

The canonical SMILES for 5-[6-amino-2'-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-1,1-dimethylspiro[2,3-dihydronaphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide is CN(C)C(=O)c1cc2n(n1)CCCN(c1nc(OCC34CCCN3CC(F)C4)nc3c1COC1(CCC(C)(C)c4ccc(N)cc41)C3)C2.

What is the InChIKey of 5-[6-amino-2'-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-1,1-dimethylspiro[2,3-dihydronaphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?

The InChIKey is KROVQGCKISMAFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47FN8O3/c1-34(2)10-11-36(28-15-24(38)7-8-27(28)34)18-30-26(21-48-36)31(40-33(39-30)47-22-35-9-5-13-44(35)19-23(37)17-35)43-12-6-14-45-25(20-43)16-29(41-45)32(46)42(3)4/h7-8,15-16,23H,5-6,9-14,17-22,38H2,1-4H3.

What are the key properties of 5-[6-amino-2'-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-1,1-dimethylspiro[2,3-dihydronaphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?

5-[6-amino-2'-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-1,1-dimethylspiro[2,3-dihydronaphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide has a molecular weight of 658.82 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-amino-2'-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-1,1-dimethylspiro[2,3-dihydronaphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide is sourced from PubChem (CID 171640461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).