3-[[8-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]quinazolin-2-yl]amino]-5-(trifluoromethyl)benzoic acid

C26H23F3N6O2 — CID 67101898

IUPAC3-[[8-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]quinazolin-2-yl]amino]-5-(trifluoromethyl)benzoic acid
SMILESCN1CCN(c2ccc(-c3cccc4cnc(Nc5cc(C(=O)O)cc(C(F)(F)F)c5)nc34)cn2)CC1
InChIInChI=1S/C26H23F3N6O2/c1-34-7-9-35(10-8-34)22-6-5-16(14-30-22)21-4-2-3-17-15-31-25(33-23(17)21)32-20-12-18(24(36)37)11-19(13-20)26(27,28)29/h2-6,11-15H,7-10H2,1H3,(H,36,37)(H,31,32,33)
InChIKeyHWPOZAPOTKKMOQ-UHFFFAOYSA-N
MW508.50 g/mol
LogP4.90
Rot. Bonds5

About 3-[[8-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]quinazolin-2-yl]amino]-5-(trifluoromethyl)benzoic acid

3-[[8-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]quinazolin-2-yl]amino]-5-(trifluoromethyl)benzoic acid (PubChem CID 67101898) has the molecular formula C26H23F3N6O2 and a molecular weight of 508.50 g/mol. Its IUPAC name is 3-[[8-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]quinazolin-2-yl]amino]-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name3-[[8-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]quinazolin-2-yl]amino]-5-(trifluoromethyl)benzoic acid
PubChem CID67101898
Molecular FormulaC26H23F3N6O2
Molecular Weight508.50 g/mol
Exact Mass508.18
IUPAC Name3-[[8-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]quinazolin-2-yl]amino]-5-(trifluoromethyl)benzoic acid
SMILESCN1CCN(c2ccc(-c3cccc4cnc(Nc5cc(C(=O)O)cc(C(F)(F)F)c5)nc34)cn2)CC1
InChIInChI=1S/C26H23F3N6O2/c1-34-7-9-35(10-8-34)22-6-5-16(14-30-22)21-4-2-3-17-15-31-25(33-23(17)21)32-20-12-18(24(36)37)11-19(13-20)26(27,28)29/h2-6,11-15H,7-10H2,1H3,(H,36,37)(H,31,32,33)
InChIKeyHWPOZAPOTKKMOQ-UHFFFAOYSA-N
XLogP4.90
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.50
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[8-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]quinazolin-2-yl]amino]-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 3-[[8-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]quinazolin-2-yl]amino]-5-(trifluoromethyl)benzoic acid (CID 67101898) is 3-[[8-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]quinazolin-2-yl]amino]-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 3-[[8-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]quinazolin-2-yl]amino]-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 3-[[8-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]quinazolin-2-yl]amino]-5-(trifluoromethyl)benzoic acid is CN1CCN(c2ccc(-c3cccc4cnc(Nc5cc(C(=O)O)cc(C(F)(F)F)c5)nc34)cn2)CC1.
What is the InChIKey of 3-[[8-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]quinazolin-2-yl]amino]-5-(trifluoromethyl)benzoic acid?
The InChIKey is HWPOZAPOTKKMOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N6O2/c1-34-7-9-35(10-8-34)22-6-5-16(14-30-22)21-4-2-3-17-15-31-25(33-23(17)21)32-20-12-18(24(36)37)11-19(13-20)26(27,28)29/h2-6,11-15H,7-10H2,1H3,(H,36,37)(H,31,32,33).
What are the key properties of 3-[[8-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]quinazolin-2-yl]amino]-5-(trifluoromethyl)benzoic acid?
3-[[8-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]quinazolin-2-yl]amino]-5-(trifluoromethyl)benzoic acid has a molecular weight of 508.50 g/mol, XLogP of 4.90, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[8-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]quinazolin-2-yl]amino]-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 67101898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).