N-(4-fluorophenyl)-3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]benzamide

C25H19FN6O — CID 162676426

IUPACN-(4-fluorophenyl)-3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]benzamide
SMILESCn1cc(-c2ccc3c(Nc4cccc(C(=O)Nc5ccc(F)cc5)c4)ncnc3c2)cn1
InChIInChI=1S/C25H19FN6O/c1-32-14-18(13-29-32)16-5-10-22-23(12-16)27-15-28-24(22)30-21-4-2-3-17(11-21)25(33)31-20-8-6-19(26)7-9-20/h2-15H,1H3,(H,31,33)(H,27,28,30)
InChIKeyDEKGQGGZCQBARY-UHFFFAOYSA-N
MW438.47 g/mol
LogP5.17
Rot. Bonds5

About N-(4-fluorophenyl)-3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]benzamide

N-(4-fluorophenyl)-3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]benzamide (PubChem CID 162676426) has the molecular formula C25H19FN6O and a molecular weight of 438.47 g/mol. Its IUPAC name is N-(4-fluorophenyl)-3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]benzamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]benzamide
PubChem CID162676426
Molecular FormulaC25H19FN6O
Molecular Weight438.47 g/mol
Exact Mass438.16
IUPAC NameN-(4-fluorophenyl)-3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]benzamide
SMILESCn1cc(-c2ccc3c(Nc4cccc(C(=O)Nc5ccc(F)cc5)c4)ncnc3c2)cn1
InChIInChI=1S/C25H19FN6O/c1-32-14-18(13-29-32)16-5-10-22-23(12-16)27-15-28-24(22)30-21-4-2-3-17(11-21)25(33)31-20-8-6-19(26)7-9-20/h2-15H,1H3,(H,31,33)(H,27,28,30)
InChIKeyDEKGQGGZCQBARY-UHFFFAOYSA-N
XLogP5.17
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.47
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]benzamide?
The IUPAC name of N-(4-fluorophenyl)-3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]benzamide (CID 162676426) is N-(4-fluorophenyl)-3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]benzamide.
What is the SMILES notation for N-(4-fluorophenyl)-3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]benzamide?
The canonical SMILES for N-(4-fluorophenyl)-3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]benzamide is Cn1cc(-c2ccc3c(Nc4cccc(C(=O)Nc5ccc(F)cc5)c4)ncnc3c2)cn1.
What is the InChIKey of N-(4-fluorophenyl)-3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]benzamide?
The InChIKey is DEKGQGGZCQBARY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN6O/c1-32-14-18(13-29-32)16-5-10-22-23(12-16)27-15-28-24(22)30-21-4-2-3-17(11-21)25(33)31-20-8-6-19(26)7-9-20/h2-15H,1H3,(H,31,33)(H,27,28,30).
What are the key properties of N-(4-fluorophenyl)-3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]benzamide?
N-(4-fluorophenyl)-3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]benzamide has a molecular weight of 438.47 g/mol, XLogP of 5.17, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]benzamide is sourced from PubChem (CID 162676426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).