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

C21H20BrClN6O2S2 — CID 21066584

IUPAC3-bromo-5-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESO=S(=O)(c1ccc(Cl)s1)N1CCCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)C1
InChIInChI=1S/C21H20BrClN6O2S2/c22-16-12-26-29-19(25-11-14-3-1-7-24-10-14)9-17(27-21(16)29)15-4-2-8-28(13-15)33(30,31)20-6-5-18(23)32-20/h1,3,5-7,9-10,12,15,25H,2,4,8,11,13H2
InChIKeySSJFHODTVPNBPI-UHFFFAOYSA-N
MW567.92 g/mol
LogP4.78
Rot. Bonds6

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

3-bromo-5-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 21066584) has the molecular formula C21H20BrClN6O2S2 and a molecular weight of 567.92 g/mol. Its IUPAC name is 3-bromo-5-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name3-bromo-5-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID21066584
Molecular FormulaC21H20BrClN6O2S2
Molecular Weight567.92 g/mol
Exact Mass566.00
IUPAC Name3-bromo-5-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESO=S(=O)(c1ccc(Cl)s1)N1CCCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)C1
InChIInChI=1S/C21H20BrClN6O2S2/c22-16-12-26-29-19(25-11-14-3-1-7-24-10-14)9-17(27-21(16)29)15-4-2-8-28(13-15)33(30,31)20-6-5-18(23)32-20/h1,3,5-7,9-10,12,15,25H,2,4,8,11,13H2
InChIKeySSJFHODTVPNBPI-UHFFFAOYSA-N
XLogP4.78
TPSA92.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.92
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-bromo-5-[1-(2,6-dichlorophenyl)sulfonylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066468
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 89298101
CID 89298101
CID 89298098
CID 89298098
3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3,5-dichlorophenyl)piperidine-1-carboxamide
CID 21065936
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-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
3-bromo-5-[1-[1-methyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 162556379

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 3-bromo-5-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine (CID 21066584) is 3-bromo-5-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 3-bromo-5-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 3-bromo-5-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine is O=S(=O)(c1ccc(Cl)s1)N1CCCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)C1.
What is the InChIKey of 3-bromo-5-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is SSJFHODTVPNBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrClN6O2S2/c22-16-12-26-29-19(25-11-14-3-1-7-24-10-14)9-17(27-21(16)29)15-4-2-8-28(13-15)33(30,31)20-6-5-18(23)32-20/h1,3,5-7,9-10,12,15,25H,2,4,8,11,13H2.
What are the key properties of 3-bromo-5-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
3-bromo-5-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 567.92 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 21066584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).