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

C25H19BrN6O — CID 162664412

IUPAC3-bromo-N-[3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]phenyl]benzamide
SMILESCn1cc(-c2ccc3c(Nc4cccc(NC(=O)c5cccc(Br)c5)c4)ncnc3c2)cn1
InChIInChI=1S/C25H19BrN6O/c1-32-14-18(13-29-32)16-8-9-22-23(11-16)27-15-28-24(22)30-20-6-3-7-21(12-20)31-25(33)17-4-2-5-19(26)10-17/h2-15H,1H3,(H,31,33)(H,27,28,30)
InChIKeyJNJRAPHKVPXJRM-UHFFFAOYSA-N
MW499.37 g/mol
LogP5.79
Rot. Bonds5

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

3-bromo-N-[3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]phenyl]benzamide (PubChem CID 162664412) has the molecular formula C25H19BrN6O and a molecular weight of 499.37 g/mol. Its IUPAC name is 3-bromo-N-[3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]phenyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]phenyl]benzamide
PubChem CID162664412
Molecular FormulaC25H19BrN6O
Molecular Weight499.37 g/mol
Exact Mass498.08
IUPAC Name3-bromo-N-[3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]phenyl]benzamide
SMILESCn1cc(-c2ccc3c(Nc4cccc(NC(=O)c5cccc(Br)c5)c4)ncnc3c2)cn1
InChIInChI=1S/C25H19BrN6O/c1-32-14-18(13-29-32)16-8-9-22-23(11-16)27-15-28-24(22)30-20-6-3-7-21(12-20)31-25(33)17-4-2-5-19(26)10-17/h2-15H,1H3,(H,31,33)(H,27,28,30)
InChIKeyJNJRAPHKVPXJRM-UHFFFAOYSA-N
XLogP5.79
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.37
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]phenyl]benzamide?
The IUPAC name of 3-bromo-N-[3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]phenyl]benzamide (CID 162664412) is 3-bromo-N-[3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]phenyl]benzamide.
What is the SMILES notation for 3-bromo-N-[3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]phenyl]benzamide?
The canonical SMILES for 3-bromo-N-[3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]phenyl]benzamide is Cn1cc(-c2ccc3c(Nc4cccc(NC(=O)c5cccc(Br)c5)c4)ncnc3c2)cn1.
What is the InChIKey of 3-bromo-N-[3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]phenyl]benzamide?
The InChIKey is JNJRAPHKVPXJRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19BrN6O/c1-32-14-18(13-29-32)16-8-9-22-23(11-16)27-15-28-24(22)30-20-6-3-7-21(12-20)31-25(33)17-4-2-5-19(26)10-17/h2-15H,1H3,(H,31,33)(H,27,28,30).
What are the key properties of 3-bromo-N-[3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]phenyl]benzamide?
3-bromo-N-[3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]phenyl]benzamide has a molecular weight of 499.37 g/mol, XLogP of 5.79, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]phenyl]benzamide is sourced from PubChem (CID 162664412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).