methyl 2-[[4-(5-fluoroquinazolin-7-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]benzoate

C27H22FN5O2 — CID 59286281

IUPACmethyl 2-[[4-(5-fluoroquinazolin-7-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1c(-c2cc(F)c3cncnc3c2)c(C)nn1-c1ccccc1C
InChIInChI=1S/C27H22FN5O2/c1-16-8-4-7-11-24(16)33-26(31-22-10-6-5-9-19(22)27(34)35-3)25(17(2)32-33)18-12-21(28)20-14-29-15-30-23(20)13-18/h4-15,31H,1-3H3
InChIKeyFFVNIPINXWETAR-UHFFFAOYSA-N
MW467.50 g/mol
LogP5.77
Rot. Bonds5

About methyl 2-[[4-(5-fluoroquinazolin-7-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]benzoate

methyl 2-[[4-(5-fluoroquinazolin-7-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]benzoate (PubChem CID 59286281) has the molecular formula C27H22FN5O2 and a molecular weight of 467.50 g/mol. Its IUPAC name is methyl 2-[[4-(5-fluoroquinazolin-7-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-(5-fluoroquinazolin-7-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]benzoate
PubChem CID59286281
Molecular FormulaC27H22FN5O2
Molecular Weight467.50 g/mol
Exact Mass467.18
IUPAC Namemethyl 2-[[4-(5-fluoroquinazolin-7-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1c(-c2cc(F)c3cncnc3c2)c(C)nn1-c1ccccc1C
InChIInChI=1S/C27H22FN5O2/c1-16-8-4-7-11-24(16)33-26(31-22-10-6-5-9-19(22)27(34)35-3)25(17(2)32-33)18-12-21(28)20-14-29-15-30-23(20)13-18/h4-15,31H,1-3H3
InChIKeyFFVNIPINXWETAR-UHFFFAOYSA-N
XLogP5.77
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.50
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(5-fluoroquinazolin-7-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]benzoate?
The IUPAC name of methyl 2-[[4-(5-fluoroquinazolin-7-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]benzoate (CID 59286281) is methyl 2-[[4-(5-fluoroquinazolin-7-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]benzoate.
What is the SMILES notation for methyl 2-[[4-(5-fluoroquinazolin-7-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]benzoate?
The canonical SMILES for methyl 2-[[4-(5-fluoroquinazolin-7-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]benzoate is COC(=O)c1ccccc1Nc1c(-c2cc(F)c3cncnc3c2)c(C)nn1-c1ccccc1C.
What is the InChIKey of methyl 2-[[4-(5-fluoroquinazolin-7-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]benzoate?
The InChIKey is FFVNIPINXWETAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN5O2/c1-16-8-4-7-11-24(16)33-26(31-22-10-6-5-9-19(22)27(34)35-3)25(17(2)32-33)18-12-21(28)20-14-29-15-30-23(20)13-18/h4-15,31H,1-3H3.
What are the key properties of methyl 2-[[4-(5-fluoroquinazolin-7-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]benzoate?
methyl 2-[[4-(5-fluoroquinazolin-7-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]benzoate has a molecular weight of 467.50 g/mol, XLogP of 5.77, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(5-fluoroquinazolin-7-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]benzoate is sourced from PubChem (CID 59286281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).