3-bromo-N-(4-methylsulfonylphenyl)-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidin-7-amine

C18H20BrN5O2S — CID 10026764

IUPAC3-bromo-N-(4-methylsulfonylphenyl)-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidin-7-amine
SMILESCS(=O)(=O)c1ccc(Nc2cc(C3CCNCC3)nc3c(Br)cnn23)cc1
InChIInChI=1S/C18H20BrN5O2S/c1-27(25,26)14-4-2-13(3-5-14)22-17-10-16(12-6-8-20-9-7-12)23-18-15(19)11-21-24(17)18/h2-5,10-12,20,22H,6-9H2,1H3
InChIKeyORHIMQAMDPWEPF-UHFFFAOYSA-N
MW450.36 g/mol
LogP3.11
Rot. Bonds4

About 3-bromo-N-(4-methylsulfonylphenyl)-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidin-7-amine

3-bromo-N-(4-methylsulfonylphenyl)-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 10026764) has the molecular formula C18H20BrN5O2S and a molecular weight of 450.36 g/mol. Its IUPAC name is 3-bromo-N-(4-methylsulfonylphenyl)-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name3-bromo-N-(4-methylsulfonylphenyl)-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID10026764
Molecular FormulaC18H20BrN5O2S
Molecular Weight450.36 g/mol
Exact Mass449.05
IUPAC Name3-bromo-N-(4-methylsulfonylphenyl)-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidin-7-amine
SMILESCS(=O)(=O)c1ccc(Nc2cc(C3CCNCC3)nc3c(Br)cnn23)cc1
InChIInChI=1S/C18H20BrN5O2S/c1-27(25,26)14-4-2-13(3-5-14)22-17-10-16(12-6-8-20-9-7-12)23-18-15(19)11-21-24(17)18/h2-5,10-12,20,22H,6-9H2,1H3
InChIKeyORHIMQAMDPWEPF-UHFFFAOYSA-N
XLogP3.11
TPSA88.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.36
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(4-methylsulfonylphenyl)-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 3-bromo-N-(4-methylsulfonylphenyl)-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidin-7-amine (CID 10026764) is 3-bromo-N-(4-methylsulfonylphenyl)-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 3-bromo-N-(4-methylsulfonylphenyl)-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 3-bromo-N-(4-methylsulfonylphenyl)-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidin-7-amine is CS(=O)(=O)c1ccc(Nc2cc(C3CCNCC3)nc3c(Br)cnn23)cc1.
What is the InChIKey of 3-bromo-N-(4-methylsulfonylphenyl)-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is ORHIMQAMDPWEPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN5O2S/c1-27(25,26)14-4-2-13(3-5-14)22-17-10-16(12-6-8-20-9-7-12)23-18-15(19)11-21-24(17)18/h2-5,10-12,20,22H,6-9H2,1H3.
What are the key properties of 3-bromo-N-(4-methylsulfonylphenyl)-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidin-7-amine?
3-bromo-N-(4-methylsulfonylphenyl)-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 450.36 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(4-methylsulfonylphenyl)-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 10026764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).