6-bromo-3-(1-methylpyrazol-4-yl)-5-(1-methylsulfonyl-1,4-diazepan-6-yl)pyrazolo[1,5-a]pyrimidin-7-amine

C16H21BrN8O2S — CID 24821321

IUPAC6-bromo-3-(1-methylpyrazol-4-yl)-5-(1-methylsulfonyl-1,4-diazepan-6-yl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCn1cc(-c2cnn3c(N)c(Br)c(C4CNCCN(S(C)(=O)=O)C4)nc23)cn1
InChIInChI=1S/C16H21BrN8O2S/c1-23-8-10(6-20-23)12-7-21-25-15(18)13(17)14(22-16(12)25)11-5-19-3-4-24(9-11)28(2,26)27/h6-8,11,19H,3-5,9,18H2,1-2H3
InChIKeyWQEVXMXYUFBYEB-UHFFFAOYSA-N
MW469.37 g/mol
LogP0.42
Rot. Bonds3

About 6-bromo-3-(1-methylpyrazol-4-yl)-5-(1-methylsulfonyl-1,4-diazepan-6-yl)pyrazolo[1,5-a]pyrimidin-7-amine

6-bromo-3-(1-methylpyrazol-4-yl)-5-(1-methylsulfonyl-1,4-diazepan-6-yl)pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 24821321) has the molecular formula C16H21BrN8O2S and a molecular weight of 469.37 g/mol. Its IUPAC name is 6-bromo-3-(1-methylpyrazol-4-yl)-5-(1-methylsulfonyl-1,4-diazepan-6-yl)pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name6-bromo-3-(1-methylpyrazol-4-yl)-5-(1-methylsulfonyl-1,4-diazepan-6-yl)pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID24821321
Molecular FormulaC16H21BrN8O2S
Molecular Weight469.37 g/mol
Exact Mass468.07
IUPAC Name6-bromo-3-(1-methylpyrazol-4-yl)-5-(1-methylsulfonyl-1,4-diazepan-6-yl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCn1cc(-c2cnn3c(N)c(Br)c(C4CNCCN(S(C)(=O)=O)C4)nc23)cn1
InChIInChI=1S/C16H21BrN8O2S/c1-23-8-10(6-20-23)12-7-21-25-15(18)13(17)14(22-16(12)25)11-5-19-3-4-24(9-11)28(2,26)27/h6-8,11,19H,3-5,9,18H2,1-2H3
InChIKeyWQEVXMXYUFBYEB-UHFFFAOYSA-N
XLogP0.42
TPSA123.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.37
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(1-methylpyrazol-4-yl)-5-(1-methylsulfonyl-1,4-diazepan-6-yl)pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 6-bromo-3-(1-methylpyrazol-4-yl)-5-(1-methylsulfonyl-1,4-diazepan-6-yl)pyrazolo[1,5-a]pyrimidin-7-amine (CID 24821321) is 6-bromo-3-(1-methylpyrazol-4-yl)-5-(1-methylsulfonyl-1,4-diazepan-6-yl)pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 6-bromo-3-(1-methylpyrazol-4-yl)-5-(1-methylsulfonyl-1,4-diazepan-6-yl)pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 6-bromo-3-(1-methylpyrazol-4-yl)-5-(1-methylsulfonyl-1,4-diazepan-6-yl)pyrazolo[1,5-a]pyrimidin-7-amine is Cn1cc(-c2cnn3c(N)c(Br)c(C4CNCCN(S(C)(=O)=O)C4)nc23)cn1.
What is the InChIKey of 6-bromo-3-(1-methylpyrazol-4-yl)-5-(1-methylsulfonyl-1,4-diazepan-6-yl)pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is WQEVXMXYUFBYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN8O2S/c1-23-8-10(6-20-23)12-7-21-25-15(18)13(17)14(22-16(12)25)11-5-19-3-4-24(9-11)28(2,26)27/h6-8,11,19H,3-5,9,18H2,1-2H3.
What are the key properties of 6-bromo-3-(1-methylpyrazol-4-yl)-5-(1-methylsulfonyl-1,4-diazepan-6-yl)pyrazolo[1,5-a]pyrimidin-7-amine?
6-bromo-3-(1-methylpyrazol-4-yl)-5-(1-methylsulfonyl-1,4-diazepan-6-yl)pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 469.37 g/mol, XLogP of 0.42, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(1-methylpyrazol-4-yl)-5-(1-methylsulfonyl-1,4-diazepan-6-yl)pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 24821321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).