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

C25H26BrN5O4S — CID 142871017

IUPAC2-[4-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]sulfonyl-5-methylphenol
SMILESCc1ccc(S(=O)(=O)N2CCC(CNc3cc(-c4ccccc4O)nc4c(Br)cnn34)CC2)c(O)c1
InChIInChI=1S/C25H26BrN5O4S/c1-16-6-7-23(22(33)12-16)36(34,35)30-10-8-17(9-11-30)14-27-24-13-20(18-4-2-3-5-21(18)32)29-25-19(26)15-28-31(24)25/h2-7,12-13,15,17,27,32-33H,8-11,14H2,1H3
InChIKeyXOVGEEKBEJPXQO-UHFFFAOYSA-N
MW572.49 g/mol
LogP4.39
Rot. Bonds6

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

2-[4-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]sulfonyl-5-methylphenol (PubChem CID 142871017) has the molecular formula C25H26BrN5O4S and a molecular weight of 572.49 g/mol. Its IUPAC name is 2-[4-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]sulfonyl-5-methylphenol.

Molecular Properties

Compound Name2-[4-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]sulfonyl-5-methylphenol
PubChem CID142871017
Molecular FormulaC25H26BrN5O4S
Molecular Weight572.49 g/mol
Exact Mass571.09
IUPAC Name2-[4-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]sulfonyl-5-methylphenol
SMILESCc1ccc(S(=O)(=O)N2CCC(CNc3cc(-c4ccccc4O)nc4c(Br)cnn34)CC2)c(O)c1
InChIInChI=1S/C25H26BrN5O4S/c1-16-6-7-23(22(33)12-16)36(34,35)30-10-8-17(9-11-30)14-27-24-13-20(18-4-2-3-5-21(18)32)29-25-19(26)15-28-31(24)25/h2-7,12-13,15,17,27,32-33H,8-11,14H2,1H3
InChIKeyXOVGEEKBEJPXQO-UHFFFAOYSA-N
XLogP4.39
TPSA120.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.49
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

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-(2,3-dichlorophenyl)sulfonylpiperidin-4-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066656
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-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]sulfonylbenzonitrile
CID 21065641
3-bromo-5-(2-chlorophenyl)-N-[[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066732
2-[3-bromo-7-[[1-(4-methylphenyl)sulfinylpiperidin-3-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol
CID 143090388
2-[3-bromo-7-[[1-(2,5-difluorophenyl)sulfonylpiperidin-3-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol
CID 146941767
3-bromo-5-(2-chlorophenyl)-N-[[1-[(4-chlorophenyl)methylsulfonyl]piperidin-4-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066812
4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidine-1-carboxamide
CID 21066310
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-methylsulfonylphenyl)sulfonylpiperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066711

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]sulfonyl-5-methylphenol?
The IUPAC name of 2-[4-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]sulfonyl-5-methylphenol (CID 142871017) is 2-[4-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]sulfonyl-5-methylphenol.
What is the SMILES notation for 2-[4-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]sulfonyl-5-methylphenol?
The canonical SMILES for 2-[4-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]sulfonyl-5-methylphenol is Cc1ccc(S(=O)(=O)N2CCC(CNc3cc(-c4ccccc4O)nc4c(Br)cnn34)CC2)c(O)c1.
What is the InChIKey of 2-[4-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]sulfonyl-5-methylphenol?
The InChIKey is XOVGEEKBEJPXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrN5O4S/c1-16-6-7-23(22(33)12-16)36(34,35)30-10-8-17(9-11-30)14-27-24-13-20(18-4-2-3-5-21(18)32)29-25-19(26)15-28-31(24)25/h2-7,12-13,15,17,27,32-33H,8-11,14H2,1H3.
What are the key properties of 2-[4-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]sulfonyl-5-methylphenol?
2-[4-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]sulfonyl-5-methylphenol has a molecular weight of 572.49 g/mol, XLogP of 4.39, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]sulfonyl-5-methylphenol is sourced from PubChem (CID 142871017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).