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

C25H24BrF2N5O2S — CID 142870830

IUPAC3-bromo-N-[[1-(3,5-difluorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCc1ccccc1-c1cc(NCC2CCN(S(=O)(=O)c3cc(F)cc(F)c3)CC2)n2ncc(Br)c2n1
InChIInChI=1S/C25H24BrF2N5O2S/c1-16-4-2-3-5-21(16)23-13-24(33-25(31-23)22(26)15-30-33)29-14-17-6-8-32(9-7-17)36(34,35)20-11-18(27)10-19(28)12-20/h2-5,10-13,15,17,29H,6-9,14H2,1H3
InChIKeyJIMJVDBVNAAFMY-UHFFFAOYSA-N
MW576.47 g/mol
LogP5.26
Rot. Bonds6

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

3-bromo-N-[[1-(3,5-difluorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 142870830) has the molecular formula C25H24BrF2N5O2S and a molecular weight of 576.47 g/mol. Its IUPAC name is 3-bromo-N-[[1-(3,5-difluorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name3-bromo-N-[[1-(3,5-difluorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID142870830
Molecular FormulaC25H24BrF2N5O2S
Molecular Weight576.47 g/mol
Exact Mass575.08
IUPAC Name3-bromo-N-[[1-(3,5-difluorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCc1ccccc1-c1cc(NCC2CCN(S(=O)(=O)c3cc(F)cc(F)c3)CC2)n2ncc(Br)c2n1
InChIInChI=1S/C25H24BrF2N5O2S/c1-16-4-2-3-5-21(16)23-13-24(33-25(31-23)22(26)15-30-33)29-14-17-6-8-32(9-7-17)36(34,35)20-11-18(27)10-19(28)12-20/h2-5,10-13,15,17,29H,6-9,14H2,1H3
InChIKeyJIMJVDBVNAAFMY-UHFFFAOYSA-N
XLogP5.26
TPSA79.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.47
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[5-(trans-4-Aminocyclohexylamino)-3-isopropylpyrazolo[1,5-A]pyrimidin-7-ylamino]-N,N-dimethylbenzenesulfonamide
CID 5287990
3-((3-Bromo-5-o-tolylpyrazolo(1,5-a)pyrimidin-7-ylamino)methyl)pyridine 1-oxide
CID 11304412
N-((2-aminopyrimidin-5-yl)methyl)-5-(2,6-difluorophenyl)-3-ethylpyrazolo(1,5-a)pyrimidin-7-amine
CID 44629554
4-({5-[(4-aminocyclohexyl)amino]-3-bromopyrazolo[1,5-a]pyrimidin-7-yl}amino)-N,N-dimethylbenzene-1-sulfonamide
CID 11386640
4-({5-[(4-aminocyclohexyl)amino]-3-cyclopentylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-N,N-dimethylbenzene-1-sulfonamide
CID 23645566
4-[(5-{[4-(ethylamino)cyclohexyl]amino}-3-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl)amino]-N,N-dimethylbenzene-1-sulfonamide
CID 23645568
4-[(5-{[4-(diethylamino)cyclohexyl]amino}-3-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl)amino]-N,N-dimethylbenzene-1-sulfonamide
CID 23645569
4-({5-[(3-aminocyclohexyl)amino]-3-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl}amino)-N,N-dimethylbenzene-1-sulfonamide
CID 23645571
N-(4,6-dimethylpyrimidin-2-yl)-4-(phthalazin-1-ylamino)benzenesulfonamide
CID 134147608
3-bromo-5-cyclohexyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 11429096
4-[6-(3-Fluoro-benzylamino)-imidazo[1,2-b]pyridazin-3-yl]-benzenesulfonamide
CID 24937716
5-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-N-benzylpyridine-3-sulfonamide
CID 42623224

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[1-(3,5-difluorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 3-bromo-N-[[1-(3,5-difluorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine (CID 142870830) is 3-bromo-N-[[1-(3,5-difluorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 3-bromo-N-[[1-(3,5-difluorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 3-bromo-N-[[1-(3,5-difluorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine is Cc1ccccc1-c1cc(NCC2CCN(S(=O)(=O)c3cc(F)cc(F)c3)CC2)n2ncc(Br)c2n1.
What is the InChIKey of 3-bromo-N-[[1-(3,5-difluorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is JIMJVDBVNAAFMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrF2N5O2S/c1-16-4-2-3-5-21(16)23-13-24(33-25(31-23)22(26)15-30-33)29-14-17-6-8-32(9-7-17)36(34,35)20-11-18(27)10-19(28)12-20/h2-5,10-13,15,17,29H,6-9,14H2,1H3.
What are the key properties of 3-bromo-N-[[1-(3,5-difluorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine?
3-bromo-N-[[1-(3,5-difluorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 576.47 g/mol, XLogP of 5.26, 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-(3,5-difluorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 142870830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).