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

C25H22BrClN6O2S — CID 21065641

IUPAC2-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CCC(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)CC1
InChIInChI=1S/C25H22BrClN6O2S/c26-20-16-30-33-24(13-22(31-25(20)33)19-6-2-3-7-21(19)27)29-15-17-9-11-32(12-10-17)36(34,35)23-8-4-1-5-18(23)14-28/h1-8,13,16-17,29H,9-12,15H2
InChIKeyODUMSZBQFQPZOC-UHFFFAOYSA-N
MW585.92 g/mol
LogP5.20
Rot. Bonds6

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

2-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]sulfonylbenzonitrile (PubChem CID 21065641) has the molecular formula C25H22BrClN6O2S and a molecular weight of 585.92 g/mol. Its IUPAC name is 2-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]sulfonylbenzonitrile
PubChem CID21065641
Molecular FormulaC25H22BrClN6O2S
Molecular Weight585.92 g/mol
Exact Mass584.04
IUPAC Name2-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)N1CCC(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)CC1
InChIInChI=1S/C25H22BrClN6O2S/c26-20-16-30-33-24(13-22(31-25(20)33)19-6-2-3-7-21(19)27)29-15-17-9-11-32(12-10-17)36(34,35)23-8-4-1-5-18(23)14-28/h1-8,13,16-17,29H,9-12,15H2
InChIKeyODUMSZBQFQPZOC-UHFFFAOYSA-N
XLogP5.20
TPSA103.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.92
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-bromo-5-(2-chlorophenyl)-N-[[1-(2,3-dichlorophenyl)sulfonylpiperidin-4-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066656
3-bromo-5-(2-chlorophenyl)-N-[[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066732
3-bromo-5-(2-chlorophenyl)-N-[[1-[(4-chlorophenyl)methylsulfonyl]piperidin-4-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066812
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-cyclobutylpiperidin-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066879
4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidine-1-carboxamide
CID 21066310
3-bromo-5-(2-chlorophenyl)-N-[[1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066794
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-ethylsulfonylpiperidin-4-yl)methyl]-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 143090093
2-[4-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]sulfonyl-5-methylphenol
CID 142871017
3-bromo-N-[[1-(4-bromophenyl)sulfonylpiperidin-3-yl]methyl]-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 21067069
4-[4-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]sulfonylbenzene-1,2-diol
CID 145499769

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 2-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]sulfonylbenzonitrile (CID 21065641) is 2-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]sulfonylbenzonitrile is N#Cc1ccccc1S(=O)(=O)N1CCC(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)CC1.
What is the InChIKey of 2-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]sulfonylbenzonitrile?
The InChIKey is ODUMSZBQFQPZOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrClN6O2S/c26-20-16-30-33-24(13-22(31-25(20)33)19-6-2-3-7-21(19)27)29-15-17-9-11-32(12-10-17)36(34,35)23-8-4-1-5-18(23)14-28/h1-8,13,16-17,29H,9-12,15H2.
What are the key properties of 2-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]sulfonylbenzonitrile?
2-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]sulfonylbenzonitrile has a molecular weight of 585.92 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 21065641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).