[(4S)-6-amino-4'-(3-cyanoazetidin-1-yl)spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-2'-yl] N-[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanimidate

C28H32FN7O2 — CID 171640667

About [(4S)-6-amino-4'-(3-cyanoazetidin-1-yl)spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-2'-yl] N-[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanimidate

[(4S)-6-amino-4'-(3-cyanoazetidin-1-yl)spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-2'-yl] N-[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanimidate (PubChem CID 171640667) has the molecular formula C28H32FN7O2 and a molecular weight of 517.61 g/mol. Its IUPAC name is [(4S)-6-amino-4'-(3-cyanoazetidin-1-yl)spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-2'-yl] N-[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanimidate.

Molecular Properties

• Compound Name: [(4S)-6-amino-4'-(3-cyanoazetidin-1-yl)spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-2'-yl] N-[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanimidate
• PubChem CID: 171640667
• Molecular Formula: C28H32FN7O2
• Molecular Weight: 517.61 g/mol
• Exact Mass: 517.26
• IUPAC Name: [(4S)-6-amino-4'-(3-cyanoazetidin-1-yl)spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-2'-yl] N-[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanimidate
• SMILES: N#CC1CN(c2nc(OC=NC34CCCN3C[C@H](F)C4)nc3c2CO[C@@]2(CCCc4ccc(N)cc42)C3)C1
• InChI: InChI=1S/C28H32FN7O2/c29-20-10-28(7-2-8-36(28)15-20)32-17-37-26-33-24-11-27(6-1-3-19-4-5-21(31)9-23(19)27)38-16-22(24)25(34-26)35-13-18(12-30)14-35/h4-5,9,17-18,20H,1-3,6-8,10-11,13-16,31H2/t20-,27+,28?/m1/s1
• InChIKey: RKWLVJNFFOXMNP-YSRZFHLDSA-N
• XLogP: 3.26
• TPSA: 112.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.61
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4S)-6-amino-4'-(3-cyanoazetidin-1-yl)spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-2'-yl] N-[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanimidate?

The IUPAC name of [(4S)-6-amino-4'-(3-cyanoazetidin-1-yl)spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-2'-yl] N-[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanimidate (CID 171640667) is [(4S)-6-amino-4'-(3-cyanoazetidin-1-yl)spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-2'-yl] N-[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanimidate.

What is the SMILES notation for [(4S)-6-amino-4'-(3-cyanoazetidin-1-yl)spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-2'-yl] N-[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanimidate?

The canonical SMILES for [(4S)-6-amino-4'-(3-cyanoazetidin-1-yl)spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-2'-yl] N-[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanimidate is N#CC1CN(c2nc(OC=NC34CCCN3C[C@H](F)C4)nc3c2CO[C@@]2(CCCc4ccc(N)cc42)C3)C1.

What is the InChIKey of [(4S)-6-amino-4'-(3-cyanoazetidin-1-yl)spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-2'-yl] N-[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanimidate?

The InChIKey is RKWLVJNFFOXMNP-YSRZFHLDSA-N. The full InChI is InChI=1S/C28H32FN7O2/c29-20-10-28(7-2-8-36(28)15-20)32-17-37-26-33-24-11-27(6-1-3-19-4-5-21(31)9-23(19)27)38-16-22(24)25(34-26)35-13-18(12-30)14-35/h4-5,9,17-18,20H,1-3,6-8,10-11,13-16,31H2/t20-,27+,28?/m1/s1.

What are the key properties of [(4S)-6-amino-4'-(3-cyanoazetidin-1-yl)spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-2'-yl] N-[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanimidate?

[(4S)-6-amino-4'-(3-cyanoazetidin-1-yl)spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-2'-yl] N-[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanimidate has a molecular weight of 517.61 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S)-6-amino-4'-(3-cyanoazetidin-1-yl)spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-2'-yl] N-[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanimidate is sourced from PubChem (CID 171640667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).