(4-methylpiperazin-1-yl)-[3-[[8-(6-methyl-3-pyridinyl)quinazolin-2-yl]amino]phenyl]methanone;bis(2,2,2-trifluoroacetic acid)

C₃₀H₂₈F₆N₆O₅ — CID 117078559

About (4-methylpiperazin-1-yl)-[3-[[8-(6-methyl-3-pyridinyl)quinazolin-2-yl]amino]phenyl]methanone;bis(2,2,2-trifluoroacetic acid)

(4-methylpiperazin-1-yl)-[3-[[8-(6-methyl-3-pyridinyl)quinazolin-2-yl]amino]phenyl]methanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 117078559) has the molecular formula C₃₀H₂₈F₆N₆O₅ and a molecular weight of 666.58 g/mol. Its IUPAC name is (4-methylpiperazin-1-yl)-[3-[[8-(6-methyl-3-pyridinyl)quinazolin-2-yl]amino]phenyl]methanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (4-methylpiperazin-1-yl)-[3-[[8-(6-methyl-3-pyridinyl)quinazolin-2-yl]amino]phenyl]methanone;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 117078559
• Molecular Formula: C₃₀H₂₈F₆N₆O₅
• Molecular Weight: 666.58 g/mol
• Exact Mass: 666.20
• IUPAC Name: (4-methylpiperazin-1-yl)-[3-[[8-(6-methyl-3-pyridinyl)quinazolin-2-yl]amino]phenyl]methanone;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1ccc(-c2cccc3cnc(Nc4cccc(C(=O)N5CCN(C)CC5)c4)nc23)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H26N6O.2C2HF3O2/c1-18-9-10-20(16-27-18)23-8-4-6-21-17-28-26(30-24(21)23)29-22-7-3-5-19(15-22)25(33)32-13-11-31(2)12-14-32;2*3-2(4,5)1(6)7/h3-10,15-17H,11-14H2,1-2H3,(H,28,29,30);2*(H,6,7)
• InChIKey: ATADWTFHOZXKNO-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 148.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.58
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4-methylpiperazin-1-yl)-[3-[[8-(6-methyl-3-pyridinyl)quinazolin-2-yl]amino]phenyl]methanone;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (4-methylpiperazin-1-yl)-[3-[[8-(6-methyl-3-pyridinyl)quinazolin-2-yl]amino]phenyl]methanone;bis(2,2,2-trifluoroacetic acid) (CID 117078559) is (4-methylpiperazin-1-yl)-[3-[[8-(6-methyl-3-pyridinyl)quinazolin-2-yl]amino]phenyl]methanone;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (4-methylpiperazin-1-yl)-[3-[[8-(6-methyl-3-pyridinyl)quinazolin-2-yl]amino]phenyl]methanone;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (4-methylpiperazin-1-yl)-[3-[[8-(6-methyl-3-pyridinyl)quinazolin-2-yl]amino]phenyl]methanone;bis(2,2,2-trifluoroacetic acid) is Cc1ccc(-c2cccc3cnc(Nc4cccc(C(=O)N5CCN(C)CC5)c4)nc23)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (4-methylpiperazin-1-yl)-[3-[[8-(6-methyl-3-pyridinyl)quinazolin-2-yl]amino]phenyl]methanone;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is ATADWTFHOZXKNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O.2C2HF3O2/c1-18-9-10-20(16-27-18)23-8-4-6-21-17-28-26(30-24(21)23)29-22-7-3-5-19(15-22)25(33)32-13-11-31(2)12-14-32;2*3-2(4,5)1(6)7/h3-10,15-17H,11-14H2,1-2H3,(H,28,29,30);2*(H,6,7).

What are the key properties of (4-methylpiperazin-1-yl)-[3-[[8-(6-methyl-3-pyridinyl)quinazolin-2-yl]amino]phenyl]methanone;bis(2,2,2-trifluoroacetic acid)?

(4-methylpiperazin-1-yl)-[3-[[8-(6-methyl-3-pyridinyl)quinazolin-2-yl]amino]phenyl]methanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 666.58 g/mol, XLogP of 5.40, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methylpiperazin-1-yl)-[3-[[8-(6-methyl-3-pyridinyl)quinazolin-2-yl]amino]phenyl]methanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117078559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 117078559 — identifiers, structure, computed properties (public domain)

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