3-bromo-5-[1-(2,6-dichlorophenyl)sulfonylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

C23H21BrCl2N6O2S — CID 21066468

IUPAC3-bromo-5-[1-(2,6-dichlorophenyl)sulfonylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESO=S(=O)(c1c(Cl)cccc1Cl)N1CCCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)C1
InChIInChI=1S/C23H21BrCl2N6O2S/c24-17-13-29-32-21(28-12-15-4-2-8-27-11-15)10-20(30-23(17)32)16-5-3-9-31(14-16)35(33,34)22-18(25)6-1-7-19(22)26/h1-2,4,6-8,10-11,13,16,28H,3,5,9,12,14H2
InChIKeyQTYMTBSMSJNNSV-UHFFFAOYSA-N
MW596.34 g/mol
LogP5.37
Rot. Bonds6

About 3-bromo-5-[1-(2,6-dichlorophenyl)sulfonylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

3-bromo-5-[1-(2,6-dichlorophenyl)sulfonylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 21066468) has the molecular formula C23H21BrCl2N6O2S and a molecular weight of 596.34 g/mol. Its IUPAC name is 3-bromo-5-[1-(2,6-dichlorophenyl)sulfonylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name3-bromo-5-[1-(2,6-dichlorophenyl)sulfonylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID21066468
Molecular FormulaC23H21BrCl2N6O2S
Molecular Weight596.34 g/mol
Exact Mass594.00
IUPAC Name3-bromo-5-[1-(2,6-dichlorophenyl)sulfonylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESO=S(=O)(c1c(Cl)cccc1Cl)N1CCCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)C1
InChIInChI=1S/C23H21BrCl2N6O2S/c24-17-13-29-32-21(28-12-15-4-2-8-27-11-15)10-20(30-23(17)32)16-5-3-9-31(14-16)35(33,34)22-18(25)6-1-7-19(22)26/h1-2,4,6-8,10-11,13,16,28H,3,5,9,12,14H2
InChIKeyQTYMTBSMSJNNSV-UHFFFAOYSA-N
XLogP5.37
TPSA92.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.34
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

CID 89298101
CID 89298101
3-bromo-5-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066584
3-bromo-5-[1-(2-fluorophenyl)sulfonylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066482
3-bromo-5-(1-cyclopentylsulfonylpiperidin-3-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066600
methyl 2-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]sulfonylbenzoate
CID 21067332
CID 89298098
CID 89298098
CID 89373674
CID 89373674
3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3,4-dichlorophenyl)piperidine-1-carboxamide
CID 21065935
3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3,5-dichlorophenyl)piperidine-1-carboxamide
CID 21065936
[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 21065902
3-bromo-5-[1-(oxan-4-yl)piperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 21067161
CID 89230995
CID 89230995

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[1-(2,6-dichlorophenyl)sulfonylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 3-bromo-5-[1-(2,6-dichlorophenyl)sulfonylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine (CID 21066468) is 3-bromo-5-[1-(2,6-dichlorophenyl)sulfonylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 3-bromo-5-[1-(2,6-dichlorophenyl)sulfonylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 3-bromo-5-[1-(2,6-dichlorophenyl)sulfonylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine is O=S(=O)(c1c(Cl)cccc1Cl)N1CCCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)C1.
What is the InChIKey of 3-bromo-5-[1-(2,6-dichlorophenyl)sulfonylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is QTYMTBSMSJNNSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrCl2N6O2S/c24-17-13-29-32-21(28-12-15-4-2-8-27-11-15)10-20(30-23(17)32)16-5-3-9-31(14-16)35(33,34)22-18(25)6-1-7-19(22)26/h1-2,4,6-8,10-11,13,16,28H,3,5,9,12,14H2.
What are the key properties of 3-bromo-5-[1-(2,6-dichlorophenyl)sulfonylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
3-bromo-5-[1-(2,6-dichlorophenyl)sulfonylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 596.34 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[1-(2,6-dichlorophenyl)sulfonylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 21066468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).