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

C25H19BrN6O — CID 67319116

IUPAC4-amino-N-[4-[[5-(3-bromophenyl)pyrazolo[1,5-c]pyrimidin-7-yl]amino]phenyl]benzamide
SMILESNc1ccc(C(=O)Nc2ccc(Nc3nc(-c4cccc(Br)c4)cc4ccnn34)cc2)cc1
InChIInChI=1S/C25H19BrN6O/c26-18-3-1-2-17(14-18)23-15-22-12-13-28-32(22)25(31-23)30-21-10-8-20(9-11-21)29-24(33)16-4-6-19(27)7-5-16/h1-15H,27H2,(H,29,33)(H,30,31)
InChIKeySRRYQYYITBZXIJ-UHFFFAOYSA-N
MW499.37 g/mol
LogP5.74
Rot. Bonds5

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

4-amino-N-[4-[[5-(3-bromophenyl)pyrazolo[1,5-c]pyrimidin-7-yl]amino]phenyl]benzamide (PubChem CID 67319116) has the molecular formula C25H19BrN6O and a molecular weight of 499.37 g/mol. Its IUPAC name is 4-amino-N-[4-[[5-(3-bromophenyl)pyrazolo[1,5-c]pyrimidin-7-yl]amino]phenyl]benzamide.

Molecular Properties

Compound Name4-amino-N-[4-[[5-(3-bromophenyl)pyrazolo[1,5-c]pyrimidin-7-yl]amino]phenyl]benzamide
PubChem CID67319116
Molecular FormulaC25H19BrN6O
Molecular Weight499.37 g/mol
Exact Mass498.08
IUPAC Name4-amino-N-[4-[[5-(3-bromophenyl)pyrazolo[1,5-c]pyrimidin-7-yl]amino]phenyl]benzamide
SMILESNc1ccc(C(=O)Nc2ccc(Nc3nc(-c4cccc(Br)c4)cc4ccnn34)cc2)cc1
InChIInChI=1S/C25H19BrN6O/c26-18-3-1-2-17(14-18)23-15-22-12-13-28-32(22)25(31-23)30-21-10-8-20(9-11-21)29-24(33)16-4-6-19(27)7-5-16/h1-15H,27H2,(H,29,33)(H,30,31)
InChIKeySRRYQYYITBZXIJ-UHFFFAOYSA-N
XLogP5.74
TPSA97.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.37
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[5-[4-(2-methoxyphenyl)phenyl]pyrazolo[1,5-c]pyrimidin-7-yl]amino]phenyl]-4-methylbenzamide
CID 91540443
4-(2-aminoethyl)-N-[4-[(5-dibenzofuran-4-ylpyrazolo[1,5-c]pyrimidin-7-yl)amino]phenyl]benzamide
CID 67319878
2-amino-N-[4-[(5-dibenzofuran-4-ylpyrazolo[1,5-c]pyrimidin-7-yl)amino]phenyl]benzamide
CID 67320165
N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-4-(carbamoylamino)benzamide
CID 78775294
4-(aminomethyl)-N-[4-[[3-bromo-5-[4-(4-fluorophenyl)phenyl]pyrazolo[1,5-c]pyrimidin-7-yl]amino]phenyl]benzamide
CID 67319542
2-N,6-N-bis[4-(4-aminoanilino)phenyl]naphthalene-2,6-dicarboxamide
CID 141400871
4-amino-N-[3-(pyridin-4-ylamino)phenyl]benzamide
CID 155404523
N-(4-aminophenyl)-4-[(2,6-diaminopyrimidin-4-yl)amino]benzamide
CID 59457974
N-(4-aminophenyl)-2-methylpyrazole-3-carboxamide
CID 62918919
N-(3-bromophenyl)-4-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide
CID 46327403
4-N-(3-bromophenyl)benzene-1,4-dicarboxamide
CID 30844565
4-amino-N-[4-[3-amino-5-[4-[(4-aminobenzoyl)amino]phenyl]phenyl]phenyl]benzamide
CID 150367219

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[4-[[5-(3-bromophenyl)pyrazolo[1,5-c]pyrimidin-7-yl]amino]phenyl]benzamide?
The IUPAC name of 4-amino-N-[4-[[5-(3-bromophenyl)pyrazolo[1,5-c]pyrimidin-7-yl]amino]phenyl]benzamide (CID 67319116) is 4-amino-N-[4-[[5-(3-bromophenyl)pyrazolo[1,5-c]pyrimidin-7-yl]amino]phenyl]benzamide.
What is the SMILES notation for 4-amino-N-[4-[[5-(3-bromophenyl)pyrazolo[1,5-c]pyrimidin-7-yl]amino]phenyl]benzamide?
The canonical SMILES for 4-amino-N-[4-[[5-(3-bromophenyl)pyrazolo[1,5-c]pyrimidin-7-yl]amino]phenyl]benzamide is Nc1ccc(C(=O)Nc2ccc(Nc3nc(-c4cccc(Br)c4)cc4ccnn34)cc2)cc1.
What is the InChIKey of 4-amino-N-[4-[[5-(3-bromophenyl)pyrazolo[1,5-c]pyrimidin-7-yl]amino]phenyl]benzamide?
The InChIKey is SRRYQYYITBZXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19BrN6O/c26-18-3-1-2-17(14-18)23-15-22-12-13-28-32(22)25(31-23)30-21-10-8-20(9-11-21)29-24(33)16-4-6-19(27)7-5-16/h1-15H,27H2,(H,29,33)(H,30,31).
What are the key properties of 4-amino-N-[4-[[5-(3-bromophenyl)pyrazolo[1,5-c]pyrimidin-7-yl]amino]phenyl]benzamide?
4-amino-N-[4-[[5-(3-bromophenyl)pyrazolo[1,5-c]pyrimidin-7-yl]amino]phenyl]benzamide has a molecular weight of 499.37 g/mol, XLogP of 5.74, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[4-[[5-(3-bromophenyl)pyrazolo[1,5-c]pyrimidin-7-yl]amino]phenyl]benzamide is sourced from PubChem (CID 67319116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).