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

C28H34FN7 — CID 176712880

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

6-amino-3-butan-2-yl-2-[2-ethyl-4-[3-fluoro-3-(1-methylimidazol-2-yl)azetidin-1-yl]-5,6,7,8-tetrahydroquinazolin-7-yl]benzonitrile (PubChem CID 176712880) has the molecular formula C28H34FN7 and a molecular weight of 487.63 g/mol. Its IUPAC name is 6-amino-3-butan-2-yl-2-[2-ethyl-4-[3-fluoro-3-(1-methylimidazol-2-yl)azetidin-1-yl]-5,6,7,8-tetrahydroquinazolin-7-yl]benzonitrile.

Molecular Properties

• Compound Name: 6-amino-3-butan-2-yl-2-[2-ethyl-4-[3-fluoro-3-(1-methylimidazol-2-yl)azetidin-1-yl]-5,6,7,8-tetrahydroquinazolin-7-yl]benzonitrile
• PubChem CID: 176712880
• Molecular Formula: C28H34FN7
• Molecular Weight: 487.63 g/mol
• Exact Mass: 487.29
• IUPAC Name: 6-amino-3-butan-2-yl-2-[2-ethyl-4-[3-fluoro-3-(1-methylimidazol-2-yl)azetidin-1-yl]-5,6,7,8-tetrahydroquinazolin-7-yl]benzonitrile
• SMILES: CCc1nc2c(c(N3CC(F)(c4nccn4C)C3)n1)CCC(c1c(C(C)CC)ccc(N)c1C#N)C2
• InChI: InChI=1S/C28H34FN7/c1-5-17(3)19-9-10-22(31)21(14-30)25(19)18-7-8-20-23(13-18)33-24(6-2)34-26(20)36-15-28(29,16-36)27-32-11-12-35(27)4/h9-12,17-18H,5-8,13,15-16,31H2,1-4H3
• InChIKey: BRWBAGVYTLYEMQ-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 96.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.63
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-ethyl-4-[3-fluoro-3-(1-methylimidazol-2-yl)azetidin-1-yl]-5,6,7,8-tetrahydroquinazolin-7-yl]benzonitrile?

The IUPAC name of 6-amino-3-butan-2-yl-2-[2-ethyl-4-[3-fluoro-3-(1-methylimidazol-2-yl)azetidin-1-yl]-5,6,7,8-tetrahydroquinazolin-7-yl]benzonitrile (CID 176712880) is 6-amino-3-butan-2-yl-2-[2-ethyl-4-[3-fluoro-3-(1-methylimidazol-2-yl)azetidin-1-yl]-5,6,7,8-tetrahydroquinazolin-7-yl]benzonitrile.

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

The canonical SMILES for 6-amino-3-butan-2-yl-2-[2-ethyl-4-[3-fluoro-3-(1-methylimidazol-2-yl)azetidin-1-yl]-5,6,7,8-tetrahydroquinazolin-7-yl]benzonitrile is CCc1nc2c(c(N3CC(F)(c4nccn4C)C3)n1)CCC(c1c(C(C)CC)ccc(N)c1C#N)C2.

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

The InChIKey is BRWBAGVYTLYEMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN7/c1-5-17(3)19-9-10-22(31)21(14-30)25(19)18-7-8-20-23(13-18)33-24(6-2)34-26(20)36-15-28(29,16-36)27-32-11-12-35(27)4/h9-12,17-18H,5-8,13,15-16,31H2,1-4H3.

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

6-amino-3-butan-2-yl-2-[2-ethyl-4-[3-fluoro-3-(1-methylimidazol-2-yl)azetidin-1-yl]-5,6,7,8-tetrahydroquinazolin-7-yl]benzonitrile has a molecular weight of 487.63 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-3-butan-2-yl-2-[2-ethyl-4-[3-fluoro-3-(1-methylimidazol-2-yl)azetidin-1-yl]-5,6,7,8-tetrahydroquinazolin-7-yl]benzonitrile is sourced from PubChem (CID 176712880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).