2-[3-bromo-7-[[1-(4-methylphenyl)sulfinylpiperidin-3-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol

C25H26BrN5O2S — CID 143090388

IUPAC2-[3-bromo-7-[[1-(4-methylphenyl)sulfinylpiperidin-3-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol
SMILESCc1ccc(S(=O)N2CCCC(CNc3cc(-c4ccccc4O)nc4c(Br)cnn34)C2)cc1
InChIInChI=1S/C25H26BrN5O2S/c1-17-8-10-19(11-9-17)34(33)30-12-4-5-18(16-30)14-27-24-13-22(20-6-2-3-7-23(20)32)29-25-21(26)15-28-31(24)25/h2-3,6-11,13,15,18,27,32H,4-5,12,14,16H2,1H3
InChIKeyJEZLMJFBRULLQQ-UHFFFAOYSA-N
MW540.49 g/mol
LogP5.02
Rot. Bonds6

About 2-[3-bromo-7-[[1-(4-methylphenyl)sulfinylpiperidin-3-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol

2-[3-bromo-7-[[1-(4-methylphenyl)sulfinylpiperidin-3-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol (PubChem CID 143090388) has the molecular formula C25H26BrN5O2S and a molecular weight of 540.49 g/mol. Its IUPAC name is 2-[3-bromo-7-[[1-(4-methylphenyl)sulfinylpiperidin-3-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol.

Molecular Properties

Compound Name2-[3-bromo-7-[[1-(4-methylphenyl)sulfinylpiperidin-3-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol
PubChem CID143090388
Molecular FormulaC25H26BrN5O2S
Molecular Weight540.49 g/mol
Exact Mass539.10
IUPAC Name2-[3-bromo-7-[[1-(4-methylphenyl)sulfinylpiperidin-3-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol
SMILESCc1ccc(S(=O)N2CCCC(CNc3cc(-c4ccccc4O)nc4c(Br)cnn34)C2)cc1
InChIInChI=1S/C25H26BrN5O2S/c1-17-8-10-19(11-9-17)34(33)30-12-4-5-18(16-30)14-27-24-13-22(20-6-2-3-7-23(20)32)29-25-21(26)15-28-31(24)25/h2-3,6-11,13,15,18,27,32H,4-5,12,14,16H2,1H3
InChIKeyJEZLMJFBRULLQQ-UHFFFAOYSA-N
XLogP5.02
TPSA82.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.49
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-bromo-7-[[1-(oxan-4-yl)piperidin-3-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol
CID 143441919
1-[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-(2-methoxyethoxy)ethanone
CID 143090578
2-[3-bromo-7-[[1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol
CID 143441416
1-[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-phenylpropan-1-one;ethane
CID 142871505
2-[4-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]sulfonyl-5-methylphenol
CID 142871017
4-[[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]methyl]benzene-1,2-diol
CID 142870457
3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[(2-chlorophenyl)methyl]piperidine-1-carboxamide
CID 143440863
[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 143442073
2-[3-bromo-7-[[1-[(3-phenylphenyl)methyl]piperidin-3-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol
CID 142871502
2-[3-bromo-7-[[1-(2,5-difluorophenyl)sulfonylpiperidin-3-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol
CID 146941767
2-[3-bromo-7-[[1-[(5-thiophen-2-ylthiophen-2-yl)methyl]piperidin-3-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol
CID 142871514
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 2-[3-bromo-7-[[1-(4-methylphenyl)sulfinylpiperidin-3-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol?
The IUPAC name of 2-[3-bromo-7-[[1-(4-methylphenyl)sulfinylpiperidin-3-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol (CID 143090388) is 2-[3-bromo-7-[[1-(4-methylphenyl)sulfinylpiperidin-3-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol.
What is the SMILES notation for 2-[3-bromo-7-[[1-(4-methylphenyl)sulfinylpiperidin-3-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol?
The canonical SMILES for 2-[3-bromo-7-[[1-(4-methylphenyl)sulfinylpiperidin-3-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol is Cc1ccc(S(=O)N2CCCC(CNc3cc(-c4ccccc4O)nc4c(Br)cnn34)C2)cc1.
What is the InChIKey of 2-[3-bromo-7-[[1-(4-methylphenyl)sulfinylpiperidin-3-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol?
The InChIKey is JEZLMJFBRULLQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrN5O2S/c1-17-8-10-19(11-9-17)34(33)30-12-4-5-18(16-30)14-27-24-13-22(20-6-2-3-7-23(20)32)29-25-21(26)15-28-31(24)25/h2-3,6-11,13,15,18,27,32H,4-5,12,14,16H2,1H3.
What are the key properties of 2-[3-bromo-7-[[1-(4-methylphenyl)sulfinylpiperidin-3-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol?
2-[3-bromo-7-[[1-(4-methylphenyl)sulfinylpiperidin-3-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol has a molecular weight of 540.49 g/mol, XLogP of 5.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-7-[[1-(4-methylphenyl)sulfinylpiperidin-3-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol is sourced from PubChem (CID 143090388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).