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

C21H26BrN5O2S — CID 143090093

IUPAC3-bromo-N-[(1-ethylsulfonylpiperidin-4-yl)methyl]-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCCS(=O)(=O)N1CCC(CNc2cc(-c3ccccc3C)nc3c(Br)cnn23)CC1
InChIInChI=1S/C21H26BrN5O2S/c1-3-30(28,29)26-10-8-16(9-11-26)13-23-20-12-19(17-7-5-4-6-15(17)2)25-21-18(22)14-24-27(20)21/h4-7,12,14,16,23H,3,8-11,13H2,1-2H3
InChIKeyLAVFOHMRSCMUKU-UHFFFAOYSA-N
MW492.44 g/mol
LogP3.94
Rot. Bonds6

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

3-bromo-N-[(1-ethylsulfonylpiperidin-4-yl)methyl]-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 143090093) has the molecular formula C21H26BrN5O2S and a molecular weight of 492.44 g/mol. Its IUPAC name is 3-bromo-N-[(1-ethylsulfonylpiperidin-4-yl)methyl]-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name3-bromo-N-[(1-ethylsulfonylpiperidin-4-yl)methyl]-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID143090093
Molecular FormulaC21H26BrN5O2S
Molecular Weight492.44 g/mol
Exact Mass491.10
IUPAC Name3-bromo-N-[(1-ethylsulfonylpiperidin-4-yl)methyl]-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCCS(=O)(=O)N1CCC(CNc2cc(-c3ccccc3C)nc3c(Br)cnn23)CC1
InChIInChI=1S/C21H26BrN5O2S/c1-3-30(28,29)26-10-8-16(9-11-26)13-23-20-12-19(17-7-5-4-6-15(17)2)25-21-18(22)14-24-27(20)21/h4-7,12,14,16,23H,3,8-11,13H2,1-2H3
InChIKeyLAVFOHMRSCMUKU-UHFFFAOYSA-N
XLogP3.94
TPSA79.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.44
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-bromo-N-[[1-[(3E)-6-methylhepta-3,5-dien-1-yn-3-yl]sulfonylpiperidin-4-yl]methyl]-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 142870495
3-bromo-5-(2-chlorophenyl)-N-[[1-(2,3-dichlorophenyl)sulfonylpiperidin-4-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066656
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-5-(2-chlorophenyl)-N-[[1-[(4-chlorophenyl)methylsulfonyl]piperidin-4-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066812
2-[3-bromo-7-[[1-(4-methylsulfonylphenyl)sulfonylpiperidin-4-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol
CID 142870570
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
3-bromo-5-(2-chlorophenyl)-N-[[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066732
2-[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]sulfonylbenzonitrile
CID 21065641
3-bromo-N-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 142871010
3-bromo-N-[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 143441238
3-bromo-5-(2-chlorophenyl)-N-[(1-cyclobutylpiperidin-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066879
3-[[[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(3,5-difluorophenyl)piperidine-1-carboxamide
CID 142870675

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(1-ethylsulfonylpiperidin-4-yl)methyl]-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 3-bromo-N-[(1-ethylsulfonylpiperidin-4-yl)methyl]-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine (CID 143090093) is 3-bromo-N-[(1-ethylsulfonylpiperidin-4-yl)methyl]-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 3-bromo-N-[(1-ethylsulfonylpiperidin-4-yl)methyl]-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 3-bromo-N-[(1-ethylsulfonylpiperidin-4-yl)methyl]-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine is CCS(=O)(=O)N1CCC(CNc2cc(-c3ccccc3C)nc3c(Br)cnn23)CC1.
What is the InChIKey of 3-bromo-N-[(1-ethylsulfonylpiperidin-4-yl)methyl]-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is LAVFOHMRSCMUKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrN5O2S/c1-3-30(28,29)26-10-8-16(9-11-26)13-23-20-12-19(17-7-5-4-6-15(17)2)25-21-18(22)14-24-27(20)21/h4-7,12,14,16,23H,3,8-11,13H2,1-2H3.
What are the key properties of 3-bromo-N-[(1-ethylsulfonylpiperidin-4-yl)methyl]-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine?
3-bromo-N-[(1-ethylsulfonylpiperidin-4-yl)methyl]-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 492.44 g/mol, XLogP of 3.94, 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-ethylsulfonylpiperidin-4-yl)methyl]-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 143090093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).