3-bromo-N-(4-methylsulfonylphenyl)-5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-cyclobutyl-N-(4-methylsulfonylphenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine

C39H39BrN8O4S2 — CID 143439779

IUPAC3-bromo-N-(4-methylsulfonylphenyl)-5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-cyclobutyl-N-(4-methylsulfonylphenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
SMILESCC(C)c1cc(Nc2ccc(S(C)(=O)=O)cc2)n2ncc(Br)c2n1.CS(=O)(=O)c1ccc(Nc2cc(-c3ccccc3)nc3c(C4CCC4)cnn23)cc1
InChIInChI=1S/C23H22N4O2S.C16H17BrN4O2S/c1-30(28,29)19-12-10-18(11-13-19)25-22-14-21(17-6-3-2-4-7-17)26-23-20(15-24-27(22)23)16-8-5-9-16;1-10(2)14-8-15(21-16(20-14)13(17)9-18-21)19-11-4-6-12(7-5-11)24(3,22)23/h2-4,6-7,10-16,25H,5,8-9H2,1H3;4-10,19H,1-3H3
InChIKeyGDTRCNJVLOELDE-UHFFFAOYSA-N
MW827.83 g/mol
LogP8.57
Rot. Bonds9

About 3-bromo-N-(4-methylsulfonylphenyl)-5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-cyclobutyl-N-(4-methylsulfonylphenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine

3-bromo-N-(4-methylsulfonylphenyl)-5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-cyclobutyl-N-(4-methylsulfonylphenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 143439779) has the molecular formula C39H39BrN8O4S2 and a molecular weight of 827.83 g/mol. Its IUPAC name is 3-bromo-N-(4-methylsulfonylphenyl)-5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-cyclobutyl-N-(4-methylsulfonylphenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name3-bromo-N-(4-methylsulfonylphenyl)-5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-cyclobutyl-N-(4-methylsulfonylphenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID143439779
Molecular FormulaC39H39BrN8O4S2
Molecular Weight827.83 g/mol
Exact Mass826.17
IUPAC Name3-bromo-N-(4-methylsulfonylphenyl)-5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-cyclobutyl-N-(4-methylsulfonylphenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
SMILESCC(C)c1cc(Nc2ccc(S(C)(=O)=O)cc2)n2ncc(Br)c2n1.CS(=O)(=O)c1ccc(Nc2cc(-c3ccccc3)nc3c(C4CCC4)cnn23)cc1
InChIInChI=1S/C23H22N4O2S.C16H17BrN4O2S/c1-30(28,29)19-12-10-18(11-13-19)25-22-14-21(17-6-3-2-4-7-17)26-23-20(15-24-27(22)23)16-8-5-9-16;1-10(2)14-8-15(21-16(20-14)13(17)9-18-21)19-11-4-6-12(7-5-11)24(3,22)23/h2-4,6-7,10-16,25H,5,8-9H2,1H3;4-10,19H,1-3H3
InChIKeyGDTRCNJVLOELDE-UHFFFAOYSA-N
XLogP8.57
TPSA152.72 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500827.83
LogP ≤ 58.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Related Compounds

3-bromo-5-(2-chlorophenyl)-N-(4-(methylsulfonyl)phenyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 10435170
N-(2-methyl-4-pyridinyl)-5-(3-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 59186216
1-(4-methylsulfonylphenyl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 145977670
Flt3-IN-24
CID 169494215
US9670208, Example 306 N-(1-methyl-1H-pyrazol-5-yl)-4-(3-((phenylsulfonyl)methyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl)pyrimidin-2-amine
CID 118217082
1-(1-benzylpiperidin-4-yl)-N-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 76310582
3-bromo-5-(2-fluorophenyl)-N-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 10389566
3-bromo-N-(4-methylsulfonylphenyl)-5-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 10414007
3-bromo-5-(2-fluorophenyl)-N-[(4-methylsulfonylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066981
1-(2-Fluoro-4-methylsulfonylphenyl)-4-[[1-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperidin-4-yl]methyl]pyrazolo[3,4-d]pyrimidine
CID 53630785
1-(2-Fluoro-4-methylsulfonylphenyl)-4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-piperidin-4-ylmethyl]pyrazolo[3,4-d]pyrimidine
CID 66963341
4,6-Bis(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridine
CID 68443088

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(4-methylsulfonylphenyl)-5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-cyclobutyl-N-(4-methylsulfonylphenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 3-bromo-N-(4-methylsulfonylphenyl)-5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-cyclobutyl-N-(4-methylsulfonylphenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine (CID 143439779) is 3-bromo-N-(4-methylsulfonylphenyl)-5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-cyclobutyl-N-(4-methylsulfonylphenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 3-bromo-N-(4-methylsulfonylphenyl)-5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-cyclobutyl-N-(4-methylsulfonylphenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 3-bromo-N-(4-methylsulfonylphenyl)-5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-cyclobutyl-N-(4-methylsulfonylphenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine is CC(C)c1cc(Nc2ccc(S(C)(=O)=O)cc2)n2ncc(Br)c2n1.CS(=O)(=O)c1ccc(Nc2cc(-c3ccccc3)nc3c(C4CCC4)cnn23)cc1.
What is the InChIKey of 3-bromo-N-(4-methylsulfonylphenyl)-5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-cyclobutyl-N-(4-methylsulfonylphenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is GDTRCNJVLOELDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2S.C16H17BrN4O2S/c1-30(28,29)19-12-10-18(11-13-19)25-22-14-21(17-6-3-2-4-7-17)26-23-20(15-24-27(22)23)16-8-5-9-16;1-10(2)14-8-15(21-16(20-14)13(17)9-18-21)19-11-4-6-12(7-5-11)24(3,22)23/h2-4,6-7,10-16,25H,5,8-9H2,1H3;4-10,19H,1-3H3.
What are the key properties of 3-bromo-N-(4-methylsulfonylphenyl)-5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-cyclobutyl-N-(4-methylsulfonylphenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine?
3-bromo-N-(4-methylsulfonylphenyl)-5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-cyclobutyl-N-(4-methylsulfonylphenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 827.83 g/mol, XLogP of 8.57, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(4-methylsulfonylphenyl)-5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-cyclobutyl-N-(4-methylsulfonylphenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 143439779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).