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

C42H61F2N9 — CID 176712895

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

6-amino-3-butan-2-yl-2-[4-[2-[1-(dimethylamino)ethenyl]-3-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl]benzonitrile;1,2-diethyl-4,4-difluoro-2-methylpyrrolidine (PubChem CID 176712895) has the molecular formula C42H61F2N9 and a molecular weight of 730.01 g/mol. Its IUPAC name is 6-amino-3-butan-2-yl-2-[4-[2-[1-(dimethylamino)ethenyl]-3-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl]benzonitrile;1,2-diethyl-4,4-difluoro-2-methylpyrrolidine.

Molecular Properties

• Compound Name: 6-amino-3-butan-2-yl-2-[4-[2-[1-(dimethylamino)ethenyl]-3-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl]benzonitrile;1,2-diethyl-4,4-difluoro-2-methylpyrrolidine
• PubChem CID: 176712895
• Molecular Formula: C42H61F2N9
• Molecular Weight: 730.01 g/mol
• Exact Mass: 729.50
• IUPAC Name: 6-amino-3-butan-2-yl-2-[4-[2-[1-(dimethylamino)ethenyl]-3-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl]benzonitrile;1,2-diethyl-4,4-difluoro-2-methylpyrrolidine
• SMILES: C=C(c1nn2c(c1C)CN(c1nc(CC)nc3c1CCC(c1c(C(C)CC)ccc(N)c1C#N)C3)CCC2)N(C)C.CCN1CC(F)(F)CC1(C)CC
• InChI: InChI=1S/C33H44N8.C9H17F2N/c1-8-20(3)24-13-14-27(35)26(18-34)31(24)23-11-12-25-28(17-23)36-30(9-2)37-33(25)40-15-10-16-41-29(19-40)21(4)32(38-41)22(5)39(6)7;1-4-8(3)6-9(10,11)7-12(8)5-2/h13-14,20,23H,5,8-12,15-17,19,35H2,1-4,6-7H3;4-7H2,1-3H3
• InChIKey: XFPXNOOBCUKYCU-UHFFFAOYSA-N
• XLogP: 8.24
• TPSA: 103.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.01
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl]benzonitrile;1,2-diethyl-4,4-difluoro-2-methylpyrrolidine?

The IUPAC name of 6-amino-3-butan-2-yl-2-[4-[2-[1-(dimethylamino)ethenyl]-3-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl]benzonitrile;1,2-diethyl-4,4-difluoro-2-methylpyrrolidine (CID 176712895) is 6-amino-3-butan-2-yl-2-[4-[2-[1-(dimethylamino)ethenyl]-3-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl]benzonitrile;1,2-diethyl-4,4-difluoro-2-methylpyrrolidine.

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

The canonical SMILES for 6-amino-3-butan-2-yl-2-[4-[2-[1-(dimethylamino)ethenyl]-3-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl]benzonitrile;1,2-diethyl-4,4-difluoro-2-methylpyrrolidine is C=C(c1nn2c(c1C)CN(c1nc(CC)nc3c1CCC(c1c(C(C)CC)ccc(N)c1C#N)C3)CCC2)N(C)C.CCN1CC(F)(F)CC1(C)CC.

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

The InChIKey is XFPXNOOBCUKYCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N8.C9H17F2N/c1-8-20(3)24-13-14-27(35)26(18-34)31(24)23-11-12-25-28(17-23)36-30(9-2)37-33(25)40-15-10-16-41-29(19-40)21(4)32(38-41)22(5)39(6)7;1-4-8(3)6-9(10,11)7-12(8)5-2/h13-14,20,23H,5,8-12,15-17,19,35H2,1-4,6-7H3;4-7H2,1-3H3.

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

6-amino-3-butan-2-yl-2-[4-[2-[1-(dimethylamino)ethenyl]-3-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl]benzonitrile;1,2-diethyl-4,4-difluoro-2-methylpyrrolidine has a molecular weight of 730.01 g/mol, XLogP of 8.24, 9 rotatable bonds, 1 hydrogen bond donors, and 9 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-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl]benzonitrile;1,2-diethyl-4,4-difluoro-2-methylpyrrolidine is sourced from PubChem (CID 176712895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).