3-bromo-5-(2-chlorophenyl)-N-[[1-(2-fluoro-4,6-dimethylphenyl)sulfonylpiperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine

C26H26BrClFN5O2S — CID 71205377

IUPAC3-bromo-5-(2-chlorophenyl)-N-[[1-(2-fluoro-4,6-dimethylphenyl)sulfonylpiperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCc1cc(C)c(S(=O)(=O)N2CCCC(CNc3cc(-c4ccccc4Cl)nc4c(Br)cnn34)C2)c(F)c1
InChIInChI=1S/C26H26BrClFN5O2S/c1-16-10-17(2)25(22(29)11-16)37(35,36)33-9-5-6-18(15-33)13-30-24-12-23(19-7-3-4-8-21(19)28)32-26-20(27)14-31-34(24)26/h3-4,7-8,10-12,14,18,30H,5-6,9,13,15H2,1-2H3
InChIKeySEUFLCDUXKUJOQ-UHFFFAOYSA-N
MW606.95 g/mol
LogP6.08
Rot. Bonds6

About 3-bromo-5-(2-chlorophenyl)-N-[[1-(2-fluoro-4,6-dimethylphenyl)sulfonylpiperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine

3-bromo-5-(2-chlorophenyl)-N-[[1-(2-fluoro-4,6-dimethylphenyl)sulfonylpiperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 71205377) has the molecular formula C26H26BrClFN5O2S and a molecular weight of 606.95 g/mol. Its IUPAC name is 3-bromo-5-(2-chlorophenyl)-N-[[1-(2-fluoro-4,6-dimethylphenyl)sulfonylpiperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name3-bromo-5-(2-chlorophenyl)-N-[[1-(2-fluoro-4,6-dimethylphenyl)sulfonylpiperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID71205377
Molecular FormulaC26H26BrClFN5O2S
Molecular Weight606.95 g/mol
Exact Mass605.07
IUPAC Name3-bromo-5-(2-chlorophenyl)-N-[[1-(2-fluoro-4,6-dimethylphenyl)sulfonylpiperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCc1cc(C)c(S(=O)(=O)N2CCCC(CNc3cc(-c4ccccc4Cl)nc4c(Br)cnn34)C2)c(F)c1
InChIInChI=1S/C26H26BrClFN5O2S/c1-16-10-17(2)25(22(29)11-16)37(35,36)33-9-5-6-18(15-33)13-30-24-12-23(19-7-3-4-8-21(19)28)32-26-20(27)14-31-34(24)26/h3-4,7-8,10-12,14,18,30H,5-6,9,13,15H2,1-2H3
InChIKeySEUFLCDUXKUJOQ-UHFFFAOYSA-N
XLogP6.08
TPSA79.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.95
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(2-chlorophenyl)-N-[[1-(2-fluoro-4,6-dimethylphenyl)sulfonylpiperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 3-bromo-5-(2-chlorophenyl)-N-[[1-(2-fluoro-4,6-dimethylphenyl)sulfonylpiperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine (CID 71205377) is 3-bromo-5-(2-chlorophenyl)-N-[[1-(2-fluoro-4,6-dimethylphenyl)sulfonylpiperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 3-bromo-5-(2-chlorophenyl)-N-[[1-(2-fluoro-4,6-dimethylphenyl)sulfonylpiperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 3-bromo-5-(2-chlorophenyl)-N-[[1-(2-fluoro-4,6-dimethylphenyl)sulfonylpiperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine is Cc1cc(C)c(S(=O)(=O)N2CCCC(CNc3cc(-c4ccccc4Cl)nc4c(Br)cnn34)C2)c(F)c1.
What is the InChIKey of 3-bromo-5-(2-chlorophenyl)-N-[[1-(2-fluoro-4,6-dimethylphenyl)sulfonylpiperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is SEUFLCDUXKUJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrClFN5O2S/c1-16-10-17(2)25(22(29)11-16)37(35,36)33-9-5-6-18(15-33)13-30-24-12-23(19-7-3-4-8-21(19)28)32-26-20(27)14-31-34(24)26/h3-4,7-8,10-12,14,18,30H,5-6,9,13,15H2,1-2H3.
What are the key properties of 3-bromo-5-(2-chlorophenyl)-N-[[1-(2-fluoro-4,6-dimethylphenyl)sulfonylpiperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
3-bromo-5-(2-chlorophenyl)-N-[[1-(2-fluoro-4,6-dimethylphenyl)sulfonylpiperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 606.95 g/mol, XLogP of 6.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(2-chlorophenyl)-N-[[1-(2-fluoro-4,6-dimethylphenyl)sulfonylpiperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 71205377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).