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

C25H25BrClN5O4S2 — CID 21066711

IUPAC3-bromo-5-(2-chlorophenyl)-N-[[1-(2-methylsulfonylphenyl)sulfonylpiperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCS(=O)(=O)c1ccccc1S(=O)(=O)N1CCCC(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)C1
InChIInChI=1S/C25H25BrClN5O4S2/c1-37(33,34)22-10-4-5-11-23(22)38(35,36)31-12-6-7-17(16-31)14-28-24-13-21(18-8-2-3-9-20(18)27)30-25-19(26)15-29-32(24)25/h2-5,8-11,13,15,17,28H,6-7,12,14,16H2,1H3
InChIKeyFIJOUXCJPZYFPF-UHFFFAOYSA-N
MW639.00 g/mol
LogP4.73
Rot. Bonds7

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

3-bromo-5-(2-chlorophenyl)-N-[[1-(2-methylsulfonylphenyl)sulfonylpiperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 21066711) has the molecular formula C25H25BrClN5O4S2 and a molecular weight of 639.00 g/mol. Its IUPAC name is 3-bromo-5-(2-chlorophenyl)-N-[[1-(2-methylsulfonylphenyl)sulfonylpiperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name3-bromo-5-(2-chlorophenyl)-N-[[1-(2-methylsulfonylphenyl)sulfonylpiperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID21066711
Molecular FormulaC25H25BrClN5O4S2
Molecular Weight639.00 g/mol
Exact Mass637.02
IUPAC Name3-bromo-5-(2-chlorophenyl)-N-[[1-(2-methylsulfonylphenyl)sulfonylpiperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCS(=O)(=O)c1ccccc1S(=O)(=O)N1CCCC(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)C1
InChIInChI=1S/C25H25BrClN5O4S2/c1-37(33,34)22-10-4-5-11-23(22)38(35,36)31-12-6-7-17(16-31)14-28-24-13-21(18-8-2-3-9-20(18)27)30-25-19(26)15-29-32(24)25/h2-5,8-11,13,15,17,28H,6-7,12,14,16H2,1H3
InChIKeyFIJOUXCJPZYFPF-UHFFFAOYSA-N
XLogP4.73
TPSA113.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.00
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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-N-[[1-(4-bromophenyl)sulfonylpiperidin-3-yl]methyl]-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 21067069
3-bromo-5-(2-chlorophenyl)-N-[[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066869
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-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
5-(2-chlorophenyl)-3-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 71213622
3-bromo-5-(2-chlorophenyl)-N-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066799
CID 89055606
CID 89055606
5-(2-chlorophenyl)-3-methyl-N-[(1-naphthalen-2-ylsulfonylpiperidin-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 71213619
CID 89055607
CID 89055607
3-bromo-5-(2-chlorophenyl)-N-[[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066732

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(2-chlorophenyl)-N-[[1-(2-methylsulfonylphenyl)sulfonylpiperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 3-bromo-5-(2-chlorophenyl)-N-[[1-(2-methylsulfonylphenyl)sulfonylpiperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine (CID 21066711) is 3-bromo-5-(2-chlorophenyl)-N-[[1-(2-methylsulfonylphenyl)sulfonylpiperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 3-bromo-5-(2-chlorophenyl)-N-[[1-(2-methylsulfonylphenyl)sulfonylpiperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 3-bromo-5-(2-chlorophenyl)-N-[[1-(2-methylsulfonylphenyl)sulfonylpiperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine is CS(=O)(=O)c1ccccc1S(=O)(=O)N1CCCC(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)C1.
What is the InChIKey of 3-bromo-5-(2-chlorophenyl)-N-[[1-(2-methylsulfonylphenyl)sulfonylpiperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is FIJOUXCJPZYFPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrClN5O4S2/c1-37(33,34)22-10-4-5-11-23(22)38(35,36)31-12-6-7-17(16-31)14-28-24-13-21(18-8-2-3-9-20(18)27)30-25-19(26)15-29-32(24)25/h2-5,8-11,13,15,17,28H,6-7,12,14,16H2,1H3.
What are the key properties of 3-bromo-5-(2-chlorophenyl)-N-[[1-(2-methylsulfonylphenyl)sulfonylpiperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
3-bromo-5-(2-chlorophenyl)-N-[[1-(2-methylsulfonylphenyl)sulfonylpiperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 639.00 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(2-chlorophenyl)-N-[[1-(2-methylsulfonylphenyl)sulfonylpiperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 21066711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).