4-(aminomethyl)-N-[4-[[3-bromo-5-[4-(4-fluorophenyl)phenyl]pyrazolo[1,5-c]pyrimidin-7-yl]amino]phenyl]benzamide

C32H24BrFN6O — CID 67319542

IUPAC4-(aminomethyl)-N-[4-[[3-bromo-5-[4-(4-fluorophenyl)phenyl]pyrazolo[1,5-c]pyrimidin-7-yl]amino]phenyl]benzamide
SMILESNCc1ccc(C(=O)Nc2ccc(Nc3nc(-c4ccc(-c5ccc(F)cc5)cc4)cc4c(Br)cnn34)cc2)cc1
InChIInChI=1S/C32H24BrFN6O/c33-28-19-36-40-30(28)17-29(23-7-5-21(6-8-23)22-9-11-25(34)12-10-22)39-32(40)38-27-15-13-26(14-16-27)37-31(41)24-3-1-20(18-35)2-4-24/h1-17,19H,18,35H2,(H,37,41)(H,38,39)
InChIKeyBDYVQVIZFQILQW-UHFFFAOYSA-N
MW607.49 g/mol
LogP7.42
Rot. Bonds7

About 4-(aminomethyl)-N-[4-[[3-bromo-5-[4-(4-fluorophenyl)phenyl]pyrazolo[1,5-c]pyrimidin-7-yl]amino]phenyl]benzamide

4-(aminomethyl)-N-[4-[[3-bromo-5-[4-(4-fluorophenyl)phenyl]pyrazolo[1,5-c]pyrimidin-7-yl]amino]phenyl]benzamide (PubChem CID 67319542) has the molecular formula C32H24BrFN6O and a molecular weight of 607.49 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[4-[[3-bromo-5-[4-(4-fluorophenyl)phenyl]pyrazolo[1,5-c]pyrimidin-7-yl]amino]phenyl]benzamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-[4-[[3-bromo-5-[4-(4-fluorophenyl)phenyl]pyrazolo[1,5-c]pyrimidin-7-yl]amino]phenyl]benzamide
PubChem CID67319542
Molecular FormulaC32H24BrFN6O
Molecular Weight607.49 g/mol
Exact Mass606.12
IUPAC Name4-(aminomethyl)-N-[4-[[3-bromo-5-[4-(4-fluorophenyl)phenyl]pyrazolo[1,5-c]pyrimidin-7-yl]amino]phenyl]benzamide
SMILESNCc1ccc(C(=O)Nc2ccc(Nc3nc(-c4ccc(-c5ccc(F)cc5)cc4)cc4c(Br)cnn34)cc2)cc1
InChIInChI=1S/C32H24BrFN6O/c33-28-19-36-40-30(28)17-29(23-7-5-21(6-8-23)22-9-11-25(34)12-10-22)39-32(40)38-27-15-13-26(14-16-27)37-31(41)24-3-1-20(18-35)2-4-24/h1-17,19H,18,35H2,(H,37,41)(H,38,39)
InChIKeyBDYVQVIZFQILQW-UHFFFAOYSA-N
XLogP7.42
TPSA97.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.49
LogP ≤ 57.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[5-(aminomethyl)-2-pyridinyl]-N-(4-fluorophenyl)benzamide;2,2,2-trifluoroacetic acid
CID 172895144
4-amino-N-[4-[[5-(3-bromophenyl)pyrazolo[1,5-c]pyrimidin-7-yl]amino]phenyl]benzamide
CID 67319116
4-[4-(aminomethyl)phenyl]-N-phenylbenzamide
CID 91665672
N-(4-fluorophenyl)-4-[[(5-methylpyrimidin-2-yl)amino]methyl]benzamide
CID 133404406
N-[4-(aminomethyl)phenyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)benzamide
CID 165118625
N-(4-bromophenyl)-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 45030503
4-fluoro-N-[4-[(4-fluorophenyl)methylamino]phenyl]benzamide
CID 112982456
4-(aminomethyl)-N-(4-aminophenyl)benzamide
CID 90103909
4-fluoro-N-[4-(sulfamoylmethyl)phenyl]benzamide
CID 24632207
1-N-[4-(aminomethyl)phenyl]-4-N-[4-(2,5-dihydro-1H-pyrrol-3-yl)phenyl]benzene-1,4-dicarboxamide
CID 166477004
4-(4-fluorophenyl)-N-pyridin-4-ylbenzamide
CID 135137810
4-(aminomethyl)-N-pyridin-4-ylbenzamide
CID 16771252

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[4-[[3-bromo-5-[4-(4-fluorophenyl)phenyl]pyrazolo[1,5-c]pyrimidin-7-yl]amino]phenyl]benzamide?
The IUPAC name of 4-(aminomethyl)-N-[4-[[3-bromo-5-[4-(4-fluorophenyl)phenyl]pyrazolo[1,5-c]pyrimidin-7-yl]amino]phenyl]benzamide (CID 67319542) is 4-(aminomethyl)-N-[4-[[3-bromo-5-[4-(4-fluorophenyl)phenyl]pyrazolo[1,5-c]pyrimidin-7-yl]amino]phenyl]benzamide.
What is the SMILES notation for 4-(aminomethyl)-N-[4-[[3-bromo-5-[4-(4-fluorophenyl)phenyl]pyrazolo[1,5-c]pyrimidin-7-yl]amino]phenyl]benzamide?
The canonical SMILES for 4-(aminomethyl)-N-[4-[[3-bromo-5-[4-(4-fluorophenyl)phenyl]pyrazolo[1,5-c]pyrimidin-7-yl]amino]phenyl]benzamide is NCc1ccc(C(=O)Nc2ccc(Nc3nc(-c4ccc(-c5ccc(F)cc5)cc4)cc4c(Br)cnn34)cc2)cc1.
What is the InChIKey of 4-(aminomethyl)-N-[4-[[3-bromo-5-[4-(4-fluorophenyl)phenyl]pyrazolo[1,5-c]pyrimidin-7-yl]amino]phenyl]benzamide?
The InChIKey is BDYVQVIZFQILQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24BrFN6O/c33-28-19-36-40-30(28)17-29(23-7-5-21(6-8-23)22-9-11-25(34)12-10-22)39-32(40)38-27-15-13-26(14-16-27)37-31(41)24-3-1-20(18-35)2-4-24/h1-17,19H,18,35H2,(H,37,41)(H,38,39).
What are the key properties of 4-(aminomethyl)-N-[4-[[3-bromo-5-[4-(4-fluorophenyl)phenyl]pyrazolo[1,5-c]pyrimidin-7-yl]amino]phenyl]benzamide?
4-(aminomethyl)-N-[4-[[3-bromo-5-[4-(4-fluorophenyl)phenyl]pyrazolo[1,5-c]pyrimidin-7-yl]amino]phenyl]benzamide has a molecular weight of 607.49 g/mol, XLogP of 7.42, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[4-[[3-bromo-5-[4-(4-fluorophenyl)phenyl]pyrazolo[1,5-c]pyrimidin-7-yl]amino]phenyl]benzamide is sourced from PubChem (CID 67319542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).