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

C26H32F3N9O2 — CID 143697718

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

1-(3-aminopropyl)-N-methyl-8-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide (PubChem CID 143697718) has the molecular formula C26H32F3N9O2 and a molecular weight of 559.60 g/mol. Its IUPAC name is 1-(3-aminopropyl)-N-methyl-8-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide.

Molecular Properties

• Compound Name: 1-(3-aminopropyl)-N-methyl-8-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
• PubChem CID: 143697718
• Molecular Formula: C26H32F3N9O2
• Molecular Weight: 559.60 g/mol
• Exact Mass: 559.26
• IUPAC Name: 1-(3-aminopropyl)-N-methyl-8-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
• SMILES: CNC(=O)c1nn(CCCN)c2c1CCc1cnc(Nc3cc(N4CCN(C)CC4)ccc3OC(F)(F)F)nc1-2
• InChI: InChI=1S/C26H32F3N9O2/c1-31-24(39)22-18-6-4-16-15-32-25(34-21(16)23(18)38(35-22)9-3-8-30)33-19-14-17(37-12-10-36(2)11-13-37)5-7-20(19)40-26(27,28)29/h5,7,14-15H,3-4,6,8-13,30H2,1-2H3,(H,31,39)(H,32,33,34)
• InChIKey: OHFAZMVAGNZPCL-UHFFFAOYSA-N
• XLogP: 2.54
• TPSA: 126.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.60
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-(3-aminopropyl)-N-methyl-8-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide (CID 143697718) is 1-(3-aminopropyl)-N-methyl-8-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide.

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

The canonical SMILES for 1-(3-aminopropyl)-N-methyl-8-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide is CNC(=O)c1nn(CCCN)c2c1CCc1cnc(Nc3cc(N4CCN(C)CC4)ccc3OC(F)(F)F)nc1-2.

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

The InChIKey is OHFAZMVAGNZPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3N9O2/c1-31-24(39)22-18-6-4-16-15-32-25(34-21(16)23(18)38(35-22)9-3-8-30)33-19-14-17(37-12-10-36(2)11-13-37)5-7-20(19)40-26(27,28)29/h5,7,14-15H,3-4,6,8-13,30H2,1-2H3,(H,31,39)(H,32,33,34).

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

1-(3-aminopropyl)-N-methyl-8-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide has a molecular weight of 559.60 g/mol, XLogP of 2.54, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-aminopropyl)-N-methyl-8-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide is sourced from PubChem (CID 143697718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).