6-amino-3-[(2S)-butan-2-yl]-2-[2-[2-[(8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethyl]-4-(2-methylpyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazolin-7-yl]benzonitrile

C33H45FN6 — CID 176712775

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-(2-methylpyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazolin-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-(2-methylpyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazolin-7-yl]benzonitrile (PubChem CID 176712775) has the molecular formula C33H45FN6 and a molecular weight of 544.76 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-(2-methylpyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazolin-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-(2-methylpyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazolin-7-yl]benzonitrile
• PubChem CID: 176712775
• Molecular Formula: C33H45FN6
• Molecular Weight: 544.76 g/mol
• Exact Mass: 544.37
• 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-(2-methylpyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazolin-7-yl]benzonitrile
• SMILES: CC[C@H](C)c1ccc(N)c(C#N)c1C1CCc2c(nc(CC[C@@]34CCCN3CC(F)C4)nc2N2CCCC2C)C1
• InChI: InChI=1S/C33H45FN6/c1-4-21(2)25-10-11-28(36)27(19-35)31(25)23-8-9-26-29(17-23)37-30(38-32(26)40-16-5-7-22(40)3)12-14-33-13-6-15-39(33)20-24(34)18-33/h10-11,21-24H,4-9,12-18,20,36H2,1-3H3/t21-,22?,23?,24?,33+/m0/s1
• InChIKey: PCNXOHUDGMRIOJ-WMWQVRLPSA-N
• XLogP: 6.21
• TPSA: 82.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.76
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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-(2-methylpyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazolin-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-(2-methylpyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazolin-7-yl]benzonitrile (CID 176712775) 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-(2-methylpyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazolin-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-(2-methylpyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazolin-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-(2-methylpyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazolin-7-yl]benzonitrile is CC[C@H](C)c1ccc(N)c(C#N)c1C1CCc2c(nc(CC[C@@]34CCCN3CC(F)C4)nc2N2CCCC2C)C1.

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-(2-methylpyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazolin-7-yl]benzonitrile?

The InChIKey is PCNXOHUDGMRIOJ-WMWQVRLPSA-N. The full InChI is InChI=1S/C33H45FN6/c1-4-21(2)25-10-11-28(36)27(19-35)31(25)23-8-9-26-29(17-23)37-30(38-32(26)40-16-5-7-22(40)3)12-14-33-13-6-15-39(33)20-24(34)18-33/h10-11,21-24H,4-9,12-18,20,36H2,1-3H3/t21-,22?,23?,24?,33+/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-(2-methylpyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazolin-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-(2-methylpyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazolin-7-yl]benzonitrile has a molecular weight of 544.76 g/mol, XLogP of 6.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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-(2-methylpyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazolin-7-yl]benzonitrile is sourced from PubChem (CID 176712775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).