8-[5-(4-ethylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide

C24H27F3N8O2 — CID 52943310

About 8-[5-(4-ethylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide

8-[5-(4-ethylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide (PubChem CID 52943310) has the molecular formula C24H27F3N8O2 and a molecular weight of 516.53 g/mol. Its IUPAC name is 8-[5-(4-ethylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide.

Molecular Properties

• Compound Name: 8-[5-(4-ethylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
• PubChem CID: 52943310
• Molecular Formula: C24H27F3N8O2
• Molecular Weight: 516.53 g/mol
• Exact Mass: 516.22
• IUPAC Name: 8-[5-(4-ethylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
• SMILES: CCN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)c2)CC1
• InChI: InChI=1S/C24H27F3N8O2/c1-3-34-8-10-35(11-9-34)15-5-7-18(37-24(25,26)27)17(12-15)30-23-29-13-14-4-6-16-20(22(28)36)32-33(2)21(16)19(14)31-23/h5,7,12-13H,3-4,6,8-11H2,1-2H3,(H2,28,36)(H,29,30,31)
• InChIKey: JKMYPJAZMANXBX-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 114.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.53
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[5-(4-ethylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide?

The IUPAC name of 8-[5-(4-ethylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide (CID 52943310) is 8-[5-(4-ethylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide.

What is the SMILES notation for 8-[5-(4-ethylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide?

The canonical SMILES for 8-[5-(4-ethylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide is CCN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)c2)CC1.

What is the InChIKey of 8-[5-(4-ethylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide?

The InChIKey is JKMYPJAZMANXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N8O2/c1-3-34-8-10-35(11-9-34)15-5-7-18(37-24(25,26)27)17(12-15)30-23-29-13-14-4-6-16-20(22(28)36)32-33(2)21(16)19(14)31-23/h5,7,12-13H,3-4,6,8-11H2,1-2H3,(H2,28,36)(H,29,30,31).

What are the key properties of 8-[5-(4-ethylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide?

8-[5-(4-ethylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide has a molecular weight of 516.53 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[5-(4-ethylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide is sourced from PubChem (CID 52943310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).