methyl 4-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]benzoate

C27H21FN6O3 — CID 58293248

IUPACmethyl 4-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc3c(Nc4cc(CC(=O)Nc5cccc(F)c5)[nH]n4)ncnc3c2)cc1
InChIInChI=1S/C27H21FN6O3/c1-37-27(36)17-7-5-16(6-8-17)18-9-10-22-23(11-18)29-15-30-26(22)32-24-13-21(33-34-24)14-25(35)31-20-4-2-3-19(28)12-20/h2-13,15H,14H2,1H3,(H,31,35)(H2,29,30,32,33,34)
InChIKeyPNOVDEWJHRXADX-UHFFFAOYSA-N
MW496.50 g/mol
LogP4.87
Rot. Bonds7

About methyl 4-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]benzoate

methyl 4-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]benzoate (PubChem CID 58293248) has the molecular formula C27H21FN6O3 and a molecular weight of 496.50 g/mol. Its IUPAC name is methyl 4-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]benzoate
PubChem CID58293248
Molecular FormulaC27H21FN6O3
Molecular Weight496.50 g/mol
Exact Mass496.17
IUPAC Namemethyl 4-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc3c(Nc4cc(CC(=O)Nc5cccc(F)c5)[nH]n4)ncnc3c2)cc1
InChIInChI=1S/C27H21FN6O3/c1-37-27(36)17-7-5-16(6-8-17)18-9-10-22-23(11-18)29-15-30-26(22)32-24-13-21(33-34-24)14-25(35)31-20-4-2-3-19(28)12-20/h2-13,15H,14H2,1H3,(H,31,35)(H2,29,30,32,33,34)
InChIKeyPNOVDEWJHRXADX-UHFFFAOYSA-N
XLogP4.87
TPSA121.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.50
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 4-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]benzoate?
The IUPAC name of methyl 4-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]benzoate (CID 58293248) is methyl 4-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]benzoate.
What is the SMILES notation for methyl 4-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]benzoate?
The canonical SMILES for methyl 4-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]benzoate is COC(=O)c1ccc(-c2ccc3c(Nc4cc(CC(=O)Nc5cccc(F)c5)[nH]n4)ncnc3c2)cc1.
What is the InChIKey of methyl 4-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]benzoate?
The InChIKey is PNOVDEWJHRXADX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN6O3/c1-37-27(36)17-7-5-16(6-8-17)18-9-10-22-23(11-18)29-15-30-26(22)32-24-13-21(33-34-24)14-25(35)31-20-4-2-3-19(28)12-20/h2-13,15H,14H2,1H3,(H,31,35)(H2,29,30,32,33,34).
What are the key properties of methyl 4-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]benzoate?
methyl 4-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]benzoate has a molecular weight of 496.50 g/mol, XLogP of 4.87, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]benzoate is sourced from PubChem (CID 58293248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).