3-bromo-5-N-cyclohexyl-7-N-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine

C19H22BrN5O2S — CID 10253873

IUPAC3-bromo-5-N-cyclohexyl-7-N-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine
SMILESCS(=O)(=O)c1ccc(Nc2cc(NC3CCCCC3)nc3c(Br)cnn23)cc1
InChIInChI=1S/C19H22BrN5O2S/c1-28(26,27)15-9-7-14(8-10-15)23-18-11-17(22-13-5-3-2-4-6-13)24-19-16(20)12-21-25(18)19/h7-13,23H,2-6H2,1H3,(H,22,24)
InChIKeyHZCWZBFIOYJXMK-UHFFFAOYSA-N
MW464.39 g/mol
LogP4.38
Rot. Bonds5

About 3-bromo-5-N-cyclohexyl-7-N-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine

3-bromo-5-N-cyclohexyl-7-N-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine (PubChem CID 10253873) has the molecular formula C19H22BrN5O2S and a molecular weight of 464.39 g/mol. Its IUPAC name is 3-bromo-5-N-cyclohexyl-7-N-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine.

Molecular Properties

Compound Name3-bromo-5-N-cyclohexyl-7-N-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine
PubChem CID10253873
Molecular FormulaC19H22BrN5O2S
Molecular Weight464.39 g/mol
Exact Mass463.07
IUPAC Name3-bromo-5-N-cyclohexyl-7-N-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine
SMILESCS(=O)(=O)c1ccc(Nc2cc(NC3CCCCC3)nc3c(Br)cnn23)cc1
InChIInChI=1S/C19H22BrN5O2S/c1-28(26,27)15-9-7-14(8-10-15)23-18-11-17(22-13-5-3-2-4-6-13)24-19-16(20)12-21-25(18)19/h7-13,23H,2-6H2,1H3,(H,22,24)
InChIKeyHZCWZBFIOYJXMK-UHFFFAOYSA-N
XLogP4.38
TPSA88.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.39
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-N-cyclohexyl-7-N-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine?
The IUPAC name of 3-bromo-5-N-cyclohexyl-7-N-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine (CID 10253873) is 3-bromo-5-N-cyclohexyl-7-N-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine.
What is the SMILES notation for 3-bromo-5-N-cyclohexyl-7-N-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine?
The canonical SMILES for 3-bromo-5-N-cyclohexyl-7-N-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine is CS(=O)(=O)c1ccc(Nc2cc(NC3CCCCC3)nc3c(Br)cnn23)cc1.
What is the InChIKey of 3-bromo-5-N-cyclohexyl-7-N-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine?
The InChIKey is HZCWZBFIOYJXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN5O2S/c1-28(26,27)15-9-7-14(8-10-15)23-18-11-17(22-13-5-3-2-4-6-13)24-19-16(20)12-21-25(18)19/h7-13,23H,2-6H2,1H3,(H,22,24).
What are the key properties of 3-bromo-5-N-cyclohexyl-7-N-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine?
3-bromo-5-N-cyclohexyl-7-N-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine has a molecular weight of 464.39 g/mol, XLogP of 4.38, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-N-cyclohexyl-7-N-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine is sourced from PubChem (CID 10253873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).