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

C32H44FN7 — CID 176712782

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

4-butan-2-yl-3-[4-[2-[1-(dimethylamino)ethenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl]-2-fluoro-5-methylaniline (PubChem CID 176712782) has the molecular formula C32H44FN7 and a molecular weight of 545.75 g/mol. Its IUPAC name is 4-butan-2-yl-3-[4-[2-[1-(dimethylamino)ethenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl]-2-fluoro-5-methylaniline.

Molecular Properties

• Compound Name: 4-butan-2-yl-3-[4-[2-[1-(dimethylamino)ethenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl]-2-fluoro-5-methylaniline
• PubChem CID: 176712782
• Molecular Formula: C32H44FN7
• Molecular Weight: 545.75 g/mol
• Exact Mass: 545.36
• IUPAC Name: 4-butan-2-yl-3-[4-[2-[1-(dimethylamino)ethenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl]-2-fluoro-5-methylaniline
• SMILES: C=C(c1cc2n(n1)CCCN(c1nc(CC)nc3c1CCC(c1c(F)c(N)cc(C)c1C(C)CC)C3)C2)N(C)C
• InChI: InChI=1S/C32H44FN7/c1-8-19(3)29-20(4)15-25(34)31(33)30(29)22-11-12-24-27(16-22)35-28(9-2)36-32(24)39-13-10-14-40-23(18-39)17-26(37-40)21(5)38(6)7/h15,17,19,22H,5,8-14,16,18,34H2,1-4,6-7H3
• InChIKey: KYTCWPYNTHEMBC-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 76.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.75
LogP ≤ 5	5.99
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 4-butan-2-yl-3-[4-[2-[1-(dimethylamino)ethenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl]-2-fluoro-5-methylaniline?

The IUPAC name of 4-butan-2-yl-3-[4-[2-[1-(dimethylamino)ethenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl]-2-fluoro-5-methylaniline (CID 176712782) is 4-butan-2-yl-3-[4-[2-[1-(dimethylamino)ethenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl]-2-fluoro-5-methylaniline.

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

The canonical SMILES for 4-butan-2-yl-3-[4-[2-[1-(dimethylamino)ethenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl]-2-fluoro-5-methylaniline is C=C(c1cc2n(n1)CCCN(c1nc(CC)nc3c1CCC(c1c(F)c(N)cc(C)c1C(C)CC)C3)C2)N(C)C.

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

The InChIKey is KYTCWPYNTHEMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44FN7/c1-8-19(3)29-20(4)15-25(34)31(33)30(29)22-11-12-24-27(16-22)35-28(9-2)36-32(24)39-13-10-14-40-23(18-39)17-26(37-40)21(5)38(6)7/h15,17,19,22H,5,8-14,16,18,34H2,1-4,6-7H3.

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

4-butan-2-yl-3-[4-[2-[1-(dimethylamino)ethenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl]-2-fluoro-5-methylaniline has a molecular weight of 545.75 g/mol, XLogP of 5.99, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butan-2-yl-3-[4-[2-[1-(dimethylamino)ethenyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-ethyl-5,6,7,8-tetrahydroquinazolin-7-yl]-2-fluoro-5-methylaniline is sourced from PubChem (CID 176712782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).