N-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-methyl-3-phenylpropanamide

C29H25BrClN5O — CID 21068167

IUPACN-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-methyl-3-phenylpropanamide
SMILESCC(Cc1ccccc1)C(=O)Nc1ccc(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)cc1
InChIInChI=1S/C29H25BrClN5O/c1-19(15-20-7-3-2-4-8-20)29(37)34-22-13-11-21(12-14-22)17-32-27-16-26(23-9-5-6-10-25(23)31)35-28-24(30)18-33-36(27)28/h2-14,16,18-19,32H,15,17H2,1H3,(H,34,37)
InChIKeyQCZMFVFVALIJOA-UHFFFAOYSA-N
MW574.91 g/mol
LogP7.24
Rot. Bonds8

About N-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-methyl-3-phenylpropanamide

N-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-methyl-3-phenylpropanamide (PubChem CID 21068167) has the molecular formula C29H25BrClN5O and a molecular weight of 574.91 g/mol. Its IUPAC name is N-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-methyl-3-phenylpropanamide.

Molecular Properties

Compound NameN-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-methyl-3-phenylpropanamide
PubChem CID21068167
Molecular FormulaC29H25BrClN5O
Molecular Weight574.91 g/mol
Exact Mass573.09
IUPAC NameN-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-methyl-3-phenylpropanamide
SMILESCC(Cc1ccccc1)C(=O)Nc1ccc(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)cc1
InChIInChI=1S/C29H25BrClN5O/c1-19(15-20-7-3-2-4-8-20)29(37)34-22-13-11-21(12-14-22)17-32-27-16-26(23-9-5-6-10-25(23)31)35-28-24(30)18-33-36(27)28/h2-14,16,18-19,32H,15,17H2,1H3,(H,34,37)
InChIKeyQCZMFVFVALIJOA-UHFFFAOYSA-N
XLogP7.24
TPSA71.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.91
LogP ≤ 57.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2,2-diphenylacetamide
CID 21068149
N-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-phenylpropanamide
CID 21068200
N-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]acetamide
CID 21068332
1-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-3-(4-fluorophenyl)urea
CID 21065551
N-[(4-aminophenyl)methyl]-3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine;ethane
CID 142871130
N-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]cyclopropanecarboxamide
CID 21068340
1-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-3-(2,6-dimethylphenyl)urea
CID 21065852
1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-(3-methylphenyl)urea
CID 21065800
N-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-2-naphthalen-1-ylacetamide
CID 21067636
N-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]-2-phenylcyclopropane-1-carboxamide
CID 21068279
N-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]cycloheptanecarboxamide
CID 21068337
1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-(3,4-difluorophenyl)urea
CID 21065390

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-methyl-3-phenylpropanamide?
The IUPAC name of N-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-methyl-3-phenylpropanamide (CID 21068167) is N-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-methyl-3-phenylpropanamide.
What is the SMILES notation for N-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-methyl-3-phenylpropanamide?
The canonical SMILES for N-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-methyl-3-phenylpropanamide is CC(Cc1ccccc1)C(=O)Nc1ccc(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)cc1.
What is the InChIKey of N-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-methyl-3-phenylpropanamide?
The InChIKey is QCZMFVFVALIJOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25BrClN5O/c1-19(15-20-7-3-2-4-8-20)29(37)34-22-13-11-21(12-14-22)17-32-27-16-26(23-9-5-6-10-25(23)31)35-28-24(30)18-33-36(27)28/h2-14,16,18-19,32H,15,17H2,1H3,(H,34,37).
What are the key properties of N-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-methyl-3-phenylpropanamide?
N-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-methyl-3-phenylpropanamide has a molecular weight of 574.91 g/mol, XLogP of 7.24, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2-methyl-3-phenylpropanamide is sourced from PubChem (CID 21068167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).