6-amino-3-butan-2-yl-2-[4-[2-[1-(dimethylamino)ethenyl]-3-fluoro-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl]benzonitrile

C32H41FN8 — CID 176712506

About 6-amino-3-butan-2-yl-2-[4-[2-[1-(dimethylamino)ethenyl]-3-fluoro-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl]benzonitrile

6-amino-3-butan-2-yl-2-[4-[2-[1-(dimethylamino)ethenyl]-3-fluoro-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl]benzonitrile (PubChem CID 176712506) has the molecular formula C32H41FN8 and a molecular weight of 556.73 g/mol. Its IUPAC name is 6-amino-3-butan-2-yl-2-[4-[2-[1-(dimethylamino)ethenyl]-3-fluoro-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl]benzonitrile.

Molecular Properties

• Compound Name: 6-amino-3-butan-2-yl-2-[4-[2-[1-(dimethylamino)ethenyl]-3-fluoro-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl]benzonitrile
• PubChem CID: 176712506
• Molecular Formula: C32H41FN8
• Molecular Weight: 556.73 g/mol
• Exact Mass: 556.34
• IUPAC Name: 6-amino-3-butan-2-yl-2-[4-[2-[1-(dimethylamino)ethenyl]-3-fluoro-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl]benzonitrile
• SMILES: C=C(c1nn2c(c1F)CN(c1nc(CC)nc3c1CCC(c1c(C(C)CC)ccc(N)c1C#N)C3)CCC2)N(C)C
• InChI: InChI=1S/C32H41FN8/c1-7-19(3)22-12-13-25(35)24(17-34)29(22)21-10-11-23-26(16-21)36-28(8-2)37-32(23)40-14-9-15-41-27(18-40)30(33)31(38-41)20(4)39(5)6/h12-13,19,21H,4,7-11,14-16,18,35H2,1-3,5-6H3
• InChIKey: RAAZKPXFFCVMMJ-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 99.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.73
LogP ≤ 5	5.56
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 6-amino-3-butan-2-yl-2-[4-[2-[1-(dimethylamino)ethenyl]-3-fluoro-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl]benzonitrile?

The IUPAC name of 6-amino-3-butan-2-yl-2-[4-[2-[1-(dimethylamino)ethenyl]-3-fluoro-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl]benzonitrile (CID 176712506) is 6-amino-3-butan-2-yl-2-[4-[2-[1-(dimethylamino)ethenyl]-3-fluoro-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl]benzonitrile.

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

The canonical SMILES for 6-amino-3-butan-2-yl-2-[4-[2-[1-(dimethylamino)ethenyl]-3-fluoro-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl]benzonitrile is C=C(c1nn2c(c1F)CN(c1nc(CC)nc3c1CCC(c1c(C(C)CC)ccc(N)c1C#N)C3)CCC2)N(C)C.

What is the InChIKey of 6-amino-3-butan-2-yl-2-[4-[2-[1-(dimethylamino)ethenyl]-3-fluoro-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl]benzonitrile?

The InChIKey is RAAZKPXFFCVMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41FN8/c1-7-19(3)22-12-13-25(35)24(17-34)29(22)21-10-11-23-26(16-21)36-28(8-2)37-32(23)40-14-9-15-41-27(18-40)30(33)31(38-41)20(4)39(5)6/h12-13,19,21H,4,7-11,14-16,18,35H2,1-3,5-6H3.

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

6-amino-3-butan-2-yl-2-[4-[2-[1-(dimethylamino)ethenyl]-3-fluoro-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl]benzonitrile has a molecular weight of 556.73 g/mol, XLogP of 5.56, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-3-butan-2-yl-2-[4-[2-[1-(dimethylamino)ethenyl]-3-fluoro-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl]benzonitrile is sourced from PubChem (CID 176712506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).