3-bromo-N-[[1-(4-bromophenyl)sulfonylpiperidin-3-yl]methyl]-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine

C24H22Br2ClN5O2S — CID 21067069

IUPAC3-bromo-N-[[1-(4-bromophenyl)sulfonylpiperidin-3-yl]methyl]-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESO=S(=O)(c1ccc(Br)cc1)N1CCCC(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)C1
InChIInChI=1S/C24H22Br2ClN5O2S/c25-17-7-9-18(10-8-17)35(33,34)31-11-3-4-16(15-31)13-28-23-12-22(19-5-1-2-6-21(19)27)30-24-20(26)14-29-32(23)24/h1-2,5-10,12,14,16,28H,3-4,11,13,15H2
InChIKeySRHDEPMXKCZFAA-UHFFFAOYSA-N
MW639.80 g/mol
LogP6.09
Rot. Bonds6

About 3-bromo-N-[[1-(4-bromophenyl)sulfonylpiperidin-3-yl]methyl]-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine

3-bromo-N-[[1-(4-bromophenyl)sulfonylpiperidin-3-yl]methyl]-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 21067069) has the molecular formula C24H22Br2ClN5O2S and a molecular weight of 639.80 g/mol. Its IUPAC name is 3-bromo-N-[[1-(4-bromophenyl)sulfonylpiperidin-3-yl]methyl]-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name3-bromo-N-[[1-(4-bromophenyl)sulfonylpiperidin-3-yl]methyl]-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID21067069
Molecular FormulaC24H22Br2ClN5O2S
Molecular Weight639.80 g/mol
Exact Mass636.95
IUPAC Name3-bromo-N-[[1-(4-bromophenyl)sulfonylpiperidin-3-yl]methyl]-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESO=S(=O)(c1ccc(Br)cc1)N1CCCC(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)C1
InChIInChI=1S/C24H22Br2ClN5O2S/c25-17-7-9-18(10-8-17)35(33,34)31-11-3-4-16(15-31)13-28-23-12-22(19-5-1-2-6-21(19)27)30-24-20(26)14-29-32(23)24/h1-2,5-10,12,14,16,28H,3-4,11,13,15H2
InChIKeySRHDEPMXKCZFAA-UHFFFAOYSA-N
XLogP6.09
TPSA79.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.80
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-bromo-N-[[1-(3-chloro-4-fluorophenyl)sulfonylpiperidin-3-yl]methyl]-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 58781278
3-bromo-5-(2-chlorophenyl)-N-[[1-(2-methylsulfonylphenyl)sulfonylpiperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066711
3-bromo-5-(2-chlorophenyl)-N-[[1-(2,4-dichlorophenyl)sulfonylpiperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066666
3-bromo-5-(2-chlorophenyl)-N-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066799
CID 89055607
CID 89055607
3-bromo-5-(2-chlorophenyl)-N-[[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066869
5-(2-chlorophenyl)-3-methyl-N-[(1-naphthalen-2-ylsulfonylpiperidin-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 71213619
3-bromo-5-(2-chlorophenyl)-N-[[1-(2-fluoro-4,6-dimethylphenyl)sulfonylpiperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 71205377
3-bromo-5-(2-chlorophenyl)-N-[[1-(2,3-dichlorophenyl)sulfonylpiperidin-4-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066656
CID 89055902
CID 89055902
5-(2-chlorophenyl)-3-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 71213622
CID 89055606
CID 89055606

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[1-(4-bromophenyl)sulfonylpiperidin-3-yl]methyl]-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 3-bromo-N-[[1-(4-bromophenyl)sulfonylpiperidin-3-yl]methyl]-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine (CID 21067069) is 3-bromo-N-[[1-(4-bromophenyl)sulfonylpiperidin-3-yl]methyl]-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 3-bromo-N-[[1-(4-bromophenyl)sulfonylpiperidin-3-yl]methyl]-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 3-bromo-N-[[1-(4-bromophenyl)sulfonylpiperidin-3-yl]methyl]-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine is O=S(=O)(c1ccc(Br)cc1)N1CCCC(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)C1.
What is the InChIKey of 3-bromo-N-[[1-(4-bromophenyl)sulfonylpiperidin-3-yl]methyl]-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is SRHDEPMXKCZFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Br2ClN5O2S/c25-17-7-9-18(10-8-17)35(33,34)31-11-3-4-16(15-31)13-28-23-12-22(19-5-1-2-6-21(19)27)30-24-20(26)14-29-32(23)24/h1-2,5-10,12,14,16,28H,3-4,11,13,15H2.
What are the key properties of 3-bromo-N-[[1-(4-bromophenyl)sulfonylpiperidin-3-yl]methyl]-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine?
3-bromo-N-[[1-(4-bromophenyl)sulfonylpiperidin-3-yl]methyl]-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 639.80 g/mol, XLogP of 6.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[1-(4-bromophenyl)sulfonylpiperidin-3-yl]methyl]-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 21067069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).