3-bromo-5-(3-methylsulfonylcyclohexyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

C19H22BrN5O2S — CID 58812670

IUPAC3-bromo-5-(3-methylsulfonylcyclohexyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCS(=O)(=O)C1CCCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)C1
InChIInChI=1S/C19H22BrN5O2S/c1-28(26,27)15-6-2-5-14(8-15)17-9-18(22-11-13-4-3-7-21-10-13)25-19(24-17)16(20)12-23-25/h3-4,7,9-10,12,14-15,22H,2,5-6,8,11H2,1H3
InChIKeyRHHOMRSIUWMMBX-UHFFFAOYSA-N
MW464.39 g/mol
LogP3.57
Rot. Bonds5

About 3-bromo-5-(3-methylsulfonylcyclohexyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

3-bromo-5-(3-methylsulfonylcyclohexyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 58812670) has the molecular formula C19H22BrN5O2S and a molecular weight of 464.39 g/mol. Its IUPAC name is 3-bromo-5-(3-methylsulfonylcyclohexyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name3-bromo-5-(3-methylsulfonylcyclohexyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID58812670
Molecular FormulaC19H22BrN5O2S
Molecular Weight464.39 g/mol
Exact Mass463.07
IUPAC Name3-bromo-5-(3-methylsulfonylcyclohexyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCS(=O)(=O)C1CCCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)C1
InChIInChI=1S/C19H22BrN5O2S/c1-28(26,27)15-6-2-5-14(8-15)17-9-18(22-11-13-4-3-7-21-10-13)25-19(24-17)16(20)12-23-25/h3-4,7,9-10,12,14-15,22H,2,5-6,8,11H2,1H3
InChIKeyRHHOMRSIUWMMBX-UHFFFAOYSA-N
XLogP3.57
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.39
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(3-methylsulfonylcyclohexyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 3-bromo-5-(3-methylsulfonylcyclohexyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine (CID 58812670) is 3-bromo-5-(3-methylsulfonylcyclohexyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 3-bromo-5-(3-methylsulfonylcyclohexyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 3-bromo-5-(3-methylsulfonylcyclohexyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine is CS(=O)(=O)C1CCCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)C1.
What is the InChIKey of 3-bromo-5-(3-methylsulfonylcyclohexyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is RHHOMRSIUWMMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN5O2S/c1-28(26,27)15-6-2-5-14(8-15)17-9-18(22-11-13-4-3-7-21-10-13)25-19(24-17)16(20)12-23-25/h3-4,7,9-10,12,14-15,22H,2,5-6,8,11H2,1H3.
What are the key properties of 3-bromo-5-(3-methylsulfonylcyclohexyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
3-bromo-5-(3-methylsulfonylcyclohexyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 464.39 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(3-methylsulfonylcyclohexyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 58812670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).