4-[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]benzamide

C25H19BrN6O — CID 137348547

IUPAC4-[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]benzamide
SMILESNC(=O)c1ccc(-c2ccc(-c3cc(NCc4cccnc4)n4ncc(Br)c4n3)cc2)cc1
InChIInChI=1S/C25H19BrN6O/c26-21-15-30-32-23(29-14-16-2-1-11-28-13-16)12-22(31-25(21)32)19-7-3-17(4-8-19)18-5-9-20(10-6-18)24(27)33/h1-13,15,29H,14H2,(H2,27,33)
InChIKeyBNCZSQHEMDOHNQ-UHFFFAOYSA-N
MW499.37 g/mol
LogP4.93
Rot. Bonds6

About 4-[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]benzamide

4-[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]benzamide (PubChem CID 137348547) has the molecular formula C25H19BrN6O and a molecular weight of 499.37 g/mol. Its IUPAC name is 4-[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]benzamide.

Molecular Properties

Compound Name4-[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]benzamide
PubChem CID137348547
Molecular FormulaC25H19BrN6O
Molecular Weight499.37 g/mol
Exact Mass498.08
IUPAC Name4-[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]benzamide
SMILESNC(=O)c1ccc(-c2ccc(-c3cc(NCc4cccnc4)n4ncc(Br)c4n3)cc2)cc1
InChIInChI=1S/C25H19BrN6O/c26-21-15-30-32-23(29-14-16-2-1-11-28-13-16)12-22(31-25(21)32)19-7-3-17(4-8-19)18-5-9-20(10-6-18)24(27)33/h1-13,15,29H,14H2,(H2,27,33)
InChIKeyBNCZSQHEMDOHNQ-UHFFFAOYSA-N
XLogP4.93
TPSA98.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.37
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-methyl-3-(1-methyl-6-(pyridin-3-yl)-1H-pyrazolo(3,4-d)pyrimidin-4-ylamino)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16747388
4-Ethyl-N-(3-((4-methylpiperazin-1-yl)methyl)-5-(trifluoromethyl)phenyl)-3-(pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide
CID 71550931
example 13 [WO2015132799A2]
CID 118356682
3-bromo-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 10249180
3-bromo-5-phenyl-N-(pyridin-4-ylmethyl)pyrazolo(1,5-a)pyrimidin-7-amine
CID 10339710
3-((3-Bromo-5-o-tolylpyrazolo(1,5-a)pyrimidin-7-ylamino)methyl)pyridine 1-oxide
CID 11304412
N,4-dimethyl-3-({1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)benzamide
CID 23400214
N-(3-(1H-imidazol-1-yl)propyl)-5,7-diphenylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3113005
(3S)-3-benzyl-3-methyl-5-[5-(2-methylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-1H-indol-2-one
CID 145946114
Pyrazolo[3,4-d]pyrimidine 4
CID 6539955
B-Raf IN 1
CID 24884503
4-~{tert}-butyl-~{N}-[[4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]benzamide
CID 74221357

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]benzamide?
The IUPAC name of 4-[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]benzamide (CID 137348547) is 4-[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]benzamide.
What is the SMILES notation for 4-[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]benzamide?
The canonical SMILES for 4-[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]benzamide is NC(=O)c1ccc(-c2ccc(-c3cc(NCc4cccnc4)n4ncc(Br)c4n3)cc2)cc1.
What is the InChIKey of 4-[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]benzamide?
The InChIKey is BNCZSQHEMDOHNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19BrN6O/c26-21-15-30-32-23(29-14-16-2-1-11-28-13-16)12-22(31-25(21)32)19-7-3-17(4-8-19)18-5-9-20(10-6-18)24(27)33/h1-13,15,29H,14H2,(H2,27,33).
What are the key properties of 4-[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]benzamide?
4-[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]benzamide has a molecular weight of 499.37 g/mol, XLogP of 4.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]benzamide is sourced from PubChem (CID 137348547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).