N-(4-imidazol-1-ylphenyl)-7-(1-methylpyrazol-4-yl)quinazolin-2-amine;2,2,2-trifluoroacetic acid

C23H18F3N7O2 — CID 117078494

IUPACN-(4-imidazol-1-ylphenyl)-7-(1-methylpyrazol-4-yl)quinazolin-2-amine;2,2,2-trifluoroacetic acid
SMILESCn1cc(-c2ccc3cnc(Nc4ccc(-n5ccnc5)cc4)nc3c2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H17N7.C2HF3O2/c1-27-13-17(12-24-27)15-2-3-16-11-23-21(26-20(16)10-15)25-18-4-6-19(7-5-18)28-9-8-22-14-28;3-2(4,5)1(6)7/h2-14H,1H3,(H,23,25,26);(H,6,7)
InChIKeyGEIRSEUAPJTTLG-UHFFFAOYSA-N
MW481.44 g/mol
LogP4.59
Rot. Bonds4

About N-(4-imidazol-1-ylphenyl)-7-(1-methylpyrazol-4-yl)quinazolin-2-amine;2,2,2-trifluoroacetic acid

N-(4-imidazol-1-ylphenyl)-7-(1-methylpyrazol-4-yl)quinazolin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 117078494) has the molecular formula C23H18F3N7O2 and a molecular weight of 481.44 g/mol. Its IUPAC name is N-(4-imidazol-1-ylphenyl)-7-(1-methylpyrazol-4-yl)quinazolin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(4-imidazol-1-ylphenyl)-7-(1-methylpyrazol-4-yl)quinazolin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID117078494
Molecular FormulaC23H18F3N7O2
Molecular Weight481.44 g/mol
Exact Mass481.15
IUPAC NameN-(4-imidazol-1-ylphenyl)-7-(1-methylpyrazol-4-yl)quinazolin-2-amine;2,2,2-trifluoroacetic acid
SMILESCn1cc(-c2ccc3cnc(Nc4ccc(-n5ccnc5)cc4)nc3c2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H17N7.C2HF3O2/c1-27-13-17(12-24-27)15-2-3-16-11-23-21(26-20(16)10-15)25-18-4-6-19(7-5-18)28-9-8-22-14-28;3-2(4,5)1(6)7/h2-14H,1H3,(H,23,25,26);(H,6,7)
InChIKeyGEIRSEUAPJTTLG-UHFFFAOYSA-N
XLogP4.59
TPSA110.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.44
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(4-imidazol-1-ylphenyl)-7-(1-methylpyrazol-4-yl)quinazolin-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(4-imidazol-1-ylphenyl)-7-(1-methylpyrazol-4-yl)quinazolin-2-amine;2,2,2-trifluoroacetic acid (CID 117078494) is N-(4-imidazol-1-ylphenyl)-7-(1-methylpyrazol-4-yl)quinazolin-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(4-imidazol-1-ylphenyl)-7-(1-methylpyrazol-4-yl)quinazolin-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(4-imidazol-1-ylphenyl)-7-(1-methylpyrazol-4-yl)quinazolin-2-amine;2,2,2-trifluoroacetic acid is Cn1cc(-c2ccc3cnc(Nc4ccc(-n5ccnc5)cc4)nc3c2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(4-imidazol-1-ylphenyl)-7-(1-methylpyrazol-4-yl)quinazolin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is GEIRSEUAPJTTLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N7.C2HF3O2/c1-27-13-17(12-24-27)15-2-3-16-11-23-21(26-20(16)10-15)25-18-4-6-19(7-5-18)28-9-8-22-14-28;3-2(4,5)1(6)7/h2-14H,1H3,(H,23,25,26);(H,6,7).
What are the key properties of N-(4-imidazol-1-ylphenyl)-7-(1-methylpyrazol-4-yl)quinazolin-2-amine;2,2,2-trifluoroacetic acid?
N-(4-imidazol-1-ylphenyl)-7-(1-methylpyrazol-4-yl)quinazolin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 481.44 g/mol, XLogP of 4.59, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-imidazol-1-ylphenyl)-7-(1-methylpyrazol-4-yl)quinazolin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117078494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).