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

C29H35FN6O2 — CID 171640767

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

1-[(4S)-6-amino-2'-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-3-methylazetidine-3-carbonitrile (PubChem CID 171640767) has the molecular formula C29H35FN6O2 and a molecular weight of 518.64 g/mol. Its IUPAC name is 1-[(4S)-6-amino-2'-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-3-methylazetidine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-[(4S)-6-amino-2'-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-3-methylazetidine-3-carbonitrile
• PubChem CID: 171640767
• Molecular Formula: C29H35FN6O2
• Molecular Weight: 518.64 g/mol
• Exact Mass: 518.28
• IUPAC Name: 1-[(4S)-6-amino-2'-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-3-methylazetidine-3-carbonitrile
• SMILES: CC1(C#N)CN(c2nc(OCC34CCCN3C[C@H](F)C4)nc3c2CO[C@@]2(CCCc4ccc(N)cc42)C3)C1
• InChI: InChI=1S/C29H35FN6O2/c1-27(15-31)16-35(17-27)25-22-14-38-29(8-2-4-19-5-6-21(32)10-23(19)29)12-24(22)33-26(34-25)37-18-28-7-3-9-36(28)13-20(30)11-28/h5-6,10,20H,2-4,7-9,11-14,16-18,32H2,1H3/t20-,28?,29+/m1/s1
• InChIKey: BRBBMVFZWGTGQI-HQUGQWJBSA-N
• XLogP: 3.67
• TPSA: 100.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.64
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[(4S)-6-amino-2'-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-3-methylazetidine-3-carbonitrile (CID 171640767) is 1-[(4S)-6-amino-2'-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-3-methylazetidine-3-carbonitrile.

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

The canonical SMILES for 1-[(4S)-6-amino-2'-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-3-methylazetidine-3-carbonitrile is CC1(C#N)CN(c2nc(OCC34CCCN3C[C@H](F)C4)nc3c2CO[C@@]2(CCCc4ccc(N)cc42)C3)C1.

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

The InChIKey is BRBBMVFZWGTGQI-HQUGQWJBSA-N. The full InChI is InChI=1S/C29H35FN6O2/c1-27(15-31)16-35(17-27)25-22-14-38-29(8-2-4-19-5-6-21(32)10-23(19)29)12-24(22)33-26(34-25)37-18-28-7-3-9-36(28)13-20(30)11-28/h5-6,10,20H,2-4,7-9,11-14,16-18,32H2,1H3/t20-,28?,29+/m1/s1.

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

1-[(4S)-6-amino-2'-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-3-methylazetidine-3-carbonitrile has a molecular weight of 518.64 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4S)-6-amino-2'-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-3-methylazetidine-3-carbonitrile is sourced from PubChem (CID 171640767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).