ethyl 1,4,4-trimethyl-8-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5H-pyrazolo[4,5-h]quinazoline-3-carboxylate

C27H32F3N7O2 — CID 68932555

About ethyl 1,4,4-trimethyl-8-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5H-pyrazolo[4,5-h]quinazoline-3-carboxylate

ethyl 1,4,4-trimethyl-8-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5H-pyrazolo[4,5-h]quinazoline-3-carboxylate (PubChem CID 68932555) has the molecular formula C27H32F3N7O2 and a molecular weight of 543.59 g/mol. Its IUPAC name is ethyl 1,4,4-trimethyl-8-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5H-pyrazolo[4,5-h]quinazoline-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1,4,4-trimethyl-8-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5H-pyrazolo[4,5-h]quinazoline-3-carboxylate
• PubChem CID: 68932555
• Molecular Formula: C27H32F3N7O2
• Molecular Weight: 543.59 g/mol
• Exact Mass: 543.26
• IUPAC Name: ethyl 1,4,4-trimethyl-8-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5H-pyrazolo[4,5-h]quinazoline-3-carboxylate
• SMILES: CCOC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3ccc(N4CCN(C)CC4)c(C(F)(F)F)c3)nc1-2
• InChI: InChI=1S/C27H32F3N7O2/c1-6-39-24(38)22-20-23(36(5)34-22)21-16(14-26(20,2)3)15-31-25(33-21)32-17-7-8-19(18(13-17)27(28,29)30)37-11-9-35(4)10-12-37/h7-8,13,15H,6,9-12,14H2,1-5H3,(H,31,32,33)
• InChIKey: ARODGCJBRNZEMD-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 88.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.59
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 1,4,4-trimethyl-8-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5H-pyrazolo[4,5-h]quinazoline-3-carboxylate?

The IUPAC name of ethyl 1,4,4-trimethyl-8-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5H-pyrazolo[4,5-h]quinazoline-3-carboxylate (CID 68932555) is ethyl 1,4,4-trimethyl-8-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5H-pyrazolo[4,5-h]quinazoline-3-carboxylate.

What is the SMILES notation for ethyl 1,4,4-trimethyl-8-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5H-pyrazolo[4,5-h]quinazoline-3-carboxylate?

The canonical SMILES for ethyl 1,4,4-trimethyl-8-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5H-pyrazolo[4,5-h]quinazoline-3-carboxylate is CCOC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3ccc(N4CCN(C)CC4)c(C(F)(F)F)c3)nc1-2.

What is the InChIKey of ethyl 1,4,4-trimethyl-8-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5H-pyrazolo[4,5-h]quinazoline-3-carboxylate?

The InChIKey is ARODGCJBRNZEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N7O2/c1-6-39-24(38)22-20-23(36(5)34-22)21-16(14-26(20,2)3)15-31-25(33-21)32-17-7-8-19(18(13-17)27(28,29)30)37-11-9-35(4)10-12-37/h7-8,13,15H,6,9-12,14H2,1-5H3,(H,31,32,33).

What are the key properties of ethyl 1,4,4-trimethyl-8-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5H-pyrazolo[4,5-h]quinazoline-3-carboxylate?

ethyl 1,4,4-trimethyl-8-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5H-pyrazolo[4,5-h]quinazoline-3-carboxylate has a molecular weight of 543.59 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1,4,4-trimethyl-8-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5H-pyrazolo[4,5-h]quinazoline-3-carboxylate is sourced from PubChem (CID 68932555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).