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

C20H25BrN6O2S — CID 21066606

IUPAC3-bromo-5-(1-propan-2-ylsulfonylpiperidin-3-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCC(C)S(=O)(=O)N1CCCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)C1
InChIInChI=1S/C20H25BrN6O2S/c1-14(2)30(28,29)26-8-4-6-16(13-26)18-9-19(23-11-15-5-3-7-22-10-15)27-20(25-18)17(21)12-24-27/h3,5,7,9-10,12,14,16,23H,4,6,8,11,13H2,1-2H3
InChIKeyOGQBHQBFDYPADF-UHFFFAOYSA-N
MW493.43 g/mol
LogP3.42
Rot. Bonds6

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

3-bromo-5-(1-propan-2-ylsulfonylpiperidin-3-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 21066606) has the molecular formula C20H25BrN6O2S and a molecular weight of 493.43 g/mol. Its IUPAC name is 3-bromo-5-(1-propan-2-ylsulfonylpiperidin-3-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name3-bromo-5-(1-propan-2-ylsulfonylpiperidin-3-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID21066606
Molecular FormulaC20H25BrN6O2S
Molecular Weight493.43 g/mol
Exact Mass492.09
IUPAC Name3-bromo-5-(1-propan-2-ylsulfonylpiperidin-3-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCC(C)S(=O)(=O)N1CCCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)C1
InChIInChI=1S/C20H25BrN6O2S/c1-14(2)30(28,29)26-8-4-6-16(13-26)18-9-19(23-11-15-5-3-7-22-10-15)27-20(25-18)17(21)12-24-27/h3,5,7,9-10,12,14,16,23H,4,6,8,11,13H2,1-2H3
InChIKeyOGQBHQBFDYPADF-UHFFFAOYSA-N
XLogP3.42
TPSA92.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.43
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(1-propan-2-ylsulfonylpiperidin-3-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 3-bromo-5-(1-propan-2-ylsulfonylpiperidin-3-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine (CID 21066606) is 3-bromo-5-(1-propan-2-ylsulfonylpiperidin-3-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 3-bromo-5-(1-propan-2-ylsulfonylpiperidin-3-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 3-bromo-5-(1-propan-2-ylsulfonylpiperidin-3-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine is CC(C)S(=O)(=O)N1CCCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)C1.
What is the InChIKey of 3-bromo-5-(1-propan-2-ylsulfonylpiperidin-3-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is OGQBHQBFDYPADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN6O2S/c1-14(2)30(28,29)26-8-4-6-16(13-26)18-9-19(23-11-15-5-3-7-22-10-15)27-20(25-18)17(21)12-24-27/h3,5,7,9-10,12,14,16,23H,4,6,8,11,13H2,1-2H3.
What are the key properties of 3-bromo-5-(1-propan-2-ylsulfonylpiperidin-3-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
3-bromo-5-(1-propan-2-ylsulfonylpiperidin-3-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 493.43 g/mol, XLogP of 3.42, 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-propan-2-ylsulfonylpiperidin-3-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 21066606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).