6-amino-3-[(2S)-butan-2-yl]-2-[2-[2-[(8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethyl]-4-[pentyl(propyl)amino]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]benzonitrile

C35H51FN6O — CID 176712586

About 6-amino-3-[(2S)-butan-2-yl]-2-[2-[2-[(8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethyl]-4-[pentyl(propyl)amino]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]benzonitrile

6-amino-3-[(2S)-butan-2-yl]-2-[2-[2-[(8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethyl]-4-[pentyl(propyl)amino]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]benzonitrile (PubChem CID 176712586) has the molecular formula C35H51FN6O and a molecular weight of 590.83 g/mol. Its IUPAC name is 6-amino-3-[(2S)-butan-2-yl]-2-[2-[2-[(8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethyl]-4-[pentyl(propyl)amino]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]benzonitrile.

Molecular Properties

• Compound Name: 6-amino-3-[(2S)-butan-2-yl]-2-[2-[2-[(8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethyl]-4-[pentyl(propyl)amino]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]benzonitrile
• PubChem CID: 176712586
• Molecular Formula: C35H51FN6O
• Molecular Weight: 590.83 g/mol
• Exact Mass: 590.41
• IUPAC Name: 6-amino-3-[(2S)-butan-2-yl]-2-[2-[2-[(8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethyl]-4-[pentyl(propyl)amino]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]benzonitrile
• SMILES: CCCCCN(CCC)c1nc(CC[C@@]23CCCN2CC(F)C3)nc2c1COC(c1c([C@@H](C)CC)ccc(N)c1C#N)C2
• InChI: InChI=1S/C35H51FN6O/c1-5-8-9-17-41(16-6-2)34-28-23-43-31(33-26(24(4)7-3)11-12-29(38)27(33)21-37)19-30(28)39-32(40-34)13-15-35-14-10-18-42(35)22-25(36)20-35/h11-12,24-25,31H,5-10,13-20,22-23,38H2,1-4H3/t24-,25?,31?,35+/m0/s1
• InChIKey: MGHXCEMRJCWKHP-HVJAGABSSA-N
• XLogP: 7.17
• TPSA: 91.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.83
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-amino-3-[(2S)-butan-2-yl]-2-[2-[2-[(8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethyl]-4-[pentyl(propyl)amino]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]benzonitrile?

The IUPAC name of 6-amino-3-[(2S)-butan-2-yl]-2-[2-[2-[(8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethyl]-4-[pentyl(propyl)amino]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]benzonitrile (CID 176712586) is 6-amino-3-[(2S)-butan-2-yl]-2-[2-[2-[(8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethyl]-4-[pentyl(propyl)amino]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]benzonitrile.

What is the SMILES notation for 6-amino-3-[(2S)-butan-2-yl]-2-[2-[2-[(8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethyl]-4-[pentyl(propyl)amino]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]benzonitrile?

The canonical SMILES for 6-amino-3-[(2S)-butan-2-yl]-2-[2-[2-[(8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethyl]-4-[pentyl(propyl)amino]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]benzonitrile is CCCCCN(CCC)c1nc(CC[C@@]23CCCN2CC(F)C3)nc2c1COC(c1c([C@@H](C)CC)ccc(N)c1C#N)C2.

What is the InChIKey of 6-amino-3-[(2S)-butan-2-yl]-2-[2-[2-[(8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethyl]-4-[pentyl(propyl)amino]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]benzonitrile?

The InChIKey is MGHXCEMRJCWKHP-HVJAGABSSA-N. The full InChI is InChI=1S/C35H51FN6O/c1-5-8-9-17-41(16-6-2)34-28-23-43-31(33-26(24(4)7-3)11-12-29(38)27(33)21-37)19-30(28)39-32(40-34)13-15-35-14-10-18-42(35)22-25(36)20-35/h11-12,24-25,31H,5-10,13-20,22-23,38H2,1-4H3/t24-,25?,31?,35+/m0/s1.

What are the key properties of 6-amino-3-[(2S)-butan-2-yl]-2-[2-[2-[(8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethyl]-4-[pentyl(propyl)amino]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]benzonitrile?

6-amino-3-[(2S)-butan-2-yl]-2-[2-[2-[(8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethyl]-4-[pentyl(propyl)amino]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]benzonitrile has a molecular weight of 590.83 g/mol, XLogP of 7.17, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-3-[(2S)-butan-2-yl]-2-[2-[2-[(8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethyl]-4-[pentyl(propyl)amino]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]benzonitrile is sourced from PubChem (CID 176712586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).