3-[2-amino-7-hydroxy-8-(1H-pyrazol-4-yl)quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide

C26H19F3N6O2 — CID 137047008

IUPAC3-[2-amino-7-hydroxy-8-(1H-pyrazol-4-yl)quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1cc2cnc(N)nc2c(-c2cn[nH]c2)c1O
InChIInChI=1S/C26H19F3N6O2/c1-13-5-6-14(24(37)34-18-4-2-3-17(9-18)26(27,28)29)7-19(13)20-8-15-10-31-25(30)35-22(15)21(23(20)36)16-11-32-33-12-16/h2-12,36H,1H3,(H,32,33)(H,34,37)(H2,30,31,35)
InChIKeyBWVXYSIFDUROPE-UHFFFAOYSA-N
MW504.47 g/mol
LogP5.55
Rot. Bonds4

About 3-[2-amino-7-hydroxy-8-(1H-pyrazol-4-yl)quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide

3-[2-amino-7-hydroxy-8-(1H-pyrazol-4-yl)quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 137047008) has the molecular formula C26H19F3N6O2 and a molecular weight of 504.47 g/mol. Its IUPAC name is 3-[2-amino-7-hydroxy-8-(1H-pyrazol-4-yl)quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[2-amino-7-hydroxy-8-(1H-pyrazol-4-yl)quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID137047008
Molecular FormulaC26H19F3N6O2
Molecular Weight504.47 g/mol
Exact Mass504.15
IUPAC Name3-[2-amino-7-hydroxy-8-(1H-pyrazol-4-yl)quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1cc2cnc(N)nc2c(-c2cn[nH]c2)c1O
InChIInChI=1S/C26H19F3N6O2/c1-13-5-6-14(24(37)34-18-4-2-3-17(9-18)26(27,28)29)7-19(13)20-8-15-10-31-25(30)35-22(15)21(23(20)36)16-11-32-33-12-16/h2-12,36H,1H3,(H,32,33)(H,34,37)(H2,30,31,35)
InChIKeyBWVXYSIFDUROPE-UHFFFAOYSA-N
XLogP5.55
TPSA129.81 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.47
LogP ≤ 55.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-7-hydroxy-8-(1H-pyrazol-4-yl)quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[2-amino-7-hydroxy-8-(1H-pyrazol-4-yl)quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide (CID 137047008) is 3-[2-amino-7-hydroxy-8-(1H-pyrazol-4-yl)quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[2-amino-7-hydroxy-8-(1H-pyrazol-4-yl)quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[2-amino-7-hydroxy-8-(1H-pyrazol-4-yl)quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1cc2cnc(N)nc2c(-c2cn[nH]c2)c1O.
What is the InChIKey of 3-[2-amino-7-hydroxy-8-(1H-pyrazol-4-yl)quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is BWVXYSIFDUROPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3N6O2/c1-13-5-6-14(24(37)34-18-4-2-3-17(9-18)26(27,28)29)7-19(13)20-8-15-10-31-25(30)35-22(15)21(23(20)36)16-11-32-33-12-16/h2-12,36H,1H3,(H,32,33)(H,34,37)(H2,30,31,35).
What are the key properties of 3-[2-amino-7-hydroxy-8-(1H-pyrazol-4-yl)quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
3-[2-amino-7-hydroxy-8-(1H-pyrazol-4-yl)quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 504.47 g/mol, XLogP of 5.55, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-7-hydroxy-8-(1H-pyrazol-4-yl)quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 137047008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).