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

C32H43FN6 — CID 176712326

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

6-amino-3-butan-2-yl-2-[2-[2-[(8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethyl]-4-pyrrolidin-1-yl-5,6,7,8-tetrahydroquinazolin-7-yl]benzonitrile (PubChem CID 176712326) has the molecular formula C32H43FN6 and a molecular weight of 530.74 g/mol. Its IUPAC name is 6-amino-3-butan-2-yl-2-[2-[2-[(8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethyl]-4-pyrrolidin-1-yl-5,6,7,8-tetrahydroquinazolin-7-yl]benzonitrile.

Molecular Properties

• Compound Name: 6-amino-3-butan-2-yl-2-[2-[2-[(8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethyl]-4-pyrrolidin-1-yl-5,6,7,8-tetrahydroquinazolin-7-yl]benzonitrile
• PubChem CID: 176712326
• Molecular Formula: C32H43FN6
• Molecular Weight: 530.74 g/mol
• Exact Mass: 530.35
• IUPAC Name: 6-amino-3-butan-2-yl-2-[2-[2-[(8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethyl]-4-pyrrolidin-1-yl-5,6,7,8-tetrahydroquinazolin-7-yl]benzonitrile
• SMILES: CCC(C)c1ccc(N)c(C#N)c1C1CCc2c(nc(CC[C@@]34CCCN3CC(F)C4)nc2N2CCCC2)C1
• InChI: InChI=1S/C32H43FN6/c1-3-21(2)24-9-10-27(35)26(19-34)30(24)22-7-8-25-28(17-22)36-29(37-31(25)38-14-4-5-15-38)11-13-32-12-6-16-39(32)20-23(33)18-32/h9-10,21-23H,3-8,11-18,20,35H2,1-2H3/t21?,22?,23?,32-/m1/s1
• InChIKey: OAYRXVBZVPOTIC-FDEUZTMMSA-N
• XLogP: 5.83
• TPSA: 82.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.74
LogP ≤ 5	5.83
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-butan-2-yl-2-[2-[2-[(8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethyl]-4-pyrrolidin-1-yl-5,6,7,8-tetrahydroquinazolin-7-yl]benzonitrile?

The IUPAC name of 6-amino-3-butan-2-yl-2-[2-[2-[(8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethyl]-4-pyrrolidin-1-yl-5,6,7,8-tetrahydroquinazolin-7-yl]benzonitrile (CID 176712326) is 6-amino-3-butan-2-yl-2-[2-[2-[(8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethyl]-4-pyrrolidin-1-yl-5,6,7,8-tetrahydroquinazolin-7-yl]benzonitrile.

What is the SMILES notation for 6-amino-3-butan-2-yl-2-[2-[2-[(8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethyl]-4-pyrrolidin-1-yl-5,6,7,8-tetrahydroquinazolin-7-yl]benzonitrile?

The canonical SMILES for 6-amino-3-butan-2-yl-2-[2-[2-[(8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethyl]-4-pyrrolidin-1-yl-5,6,7,8-tetrahydroquinazolin-7-yl]benzonitrile is CCC(C)c1ccc(N)c(C#N)c1C1CCc2c(nc(CC[C@@]34CCCN3CC(F)C4)nc2N2CCCC2)C1.

What is the InChIKey of 6-amino-3-butan-2-yl-2-[2-[2-[(8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethyl]-4-pyrrolidin-1-yl-5,6,7,8-tetrahydroquinazolin-7-yl]benzonitrile?

The InChIKey is OAYRXVBZVPOTIC-FDEUZTMMSA-N. The full InChI is InChI=1S/C32H43FN6/c1-3-21(2)24-9-10-27(35)26(19-34)30(24)22-7-8-25-28(17-22)36-29(37-31(25)38-14-4-5-15-38)11-13-32-12-6-16-39(32)20-23(33)18-32/h9-10,21-23H,3-8,11-18,20,35H2,1-2H3/t21?,22?,23?,32-/m1/s1.

What are the key properties of 6-amino-3-butan-2-yl-2-[2-[2-[(8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethyl]-4-pyrrolidin-1-yl-5,6,7,8-tetrahydroquinazolin-7-yl]benzonitrile?

6-amino-3-butan-2-yl-2-[2-[2-[(8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethyl]-4-pyrrolidin-1-yl-5,6,7,8-tetrahydroquinazolin-7-yl]benzonitrile has a molecular weight of 530.74 g/mol, XLogP of 5.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-3-butan-2-yl-2-[2-[2-[(8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethyl]-4-pyrrolidin-1-yl-5,6,7,8-tetrahydroquinazolin-7-yl]benzonitrile is sourced from PubChem (CID 176712326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).