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

C33H25BrClN5O — CID 21068149

IUPACN-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2,2-diphenylacetamide
SMILESO=C(Nc1ccc(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)cc1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H25BrClN5O/c34-27-21-37-40-30(19-29(39-32(27)40)26-13-7-8-14-28(26)35)36-20-22-15-17-25(18-16-22)38-33(41)31(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-19,21,31,36H,20H2,(H,38,41)
InChIKeyCLAZMZYKPHPHRA-UHFFFAOYSA-N
MW622.95 g/mol
LogP8.19
Rot. Bonds8

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

N-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2,2-diphenylacetamide (PubChem CID 21068149) has the molecular formula C33H25BrClN5O and a molecular weight of 622.95 g/mol. Its IUPAC name is N-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2,2-diphenylacetamide.

Molecular Properties

Compound NameN-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2,2-diphenylacetamide
PubChem CID21068149
Molecular FormulaC33H25BrClN5O
Molecular Weight622.95 g/mol
Exact Mass621.09
IUPAC NameN-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2,2-diphenylacetamide
SMILESO=C(Nc1ccc(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)cc1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H25BrClN5O/c34-27-21-37-40-30(19-29(39-32(27)40)26-13-7-8-14-28(26)35)36-20-22-15-17-25(18-16-22)38-33(41)31(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-19,21,31,36H,20H2,(H,38,41)
InChIKeyCLAZMZYKPHPHRA-UHFFFAOYSA-N
XLogP8.19
TPSA71.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.95
LogP ≤ 58.19
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-methyl-3-phenylpropanamide
CID 21068167
N-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-phenylpropanamide
CID 21068200
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-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]acetamide
CID 21068332
N-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]cyclopropanecarboxamide
CID 21068340
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]-2-phenylcyclopropane-1-carboxamide
CID 21068279
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
N-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]cycloheptanecarboxamide
CID 21068337
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-chlorobenzenesulfonamide
CID 21068263
1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-(3-methylphenyl)urea
CID 21065800

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]-2,2-diphenylacetamide?
The IUPAC name of N-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2,2-diphenylacetamide (CID 21068149) is N-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2,2-diphenylacetamide.
What is the SMILES notation for N-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2,2-diphenylacetamide?
The canonical SMILES for N-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2,2-diphenylacetamide is O=C(Nc1ccc(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)cc1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of N-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2,2-diphenylacetamide?
The InChIKey is CLAZMZYKPHPHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25BrClN5O/c34-27-21-37-40-30(19-29(39-32(27)40)26-13-7-8-14-28(26)35)36-20-22-15-17-25(18-16-22)38-33(41)31(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-19,21,31,36H,20H2,(H,38,41).
What are the key properties of N-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2,2-diphenylacetamide?
N-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-2,2-diphenylacetamide has a molecular weight of 622.95 g/mol, XLogP of 8.19, 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]-2,2-diphenylacetamide is sourced from PubChem (CID 21068149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).