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

C39H41BrN8O4S2 — CID 142876553

IUPAC3-bromo-N-(4-methylsulfonylphenyl)-5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-butyl-N-(4-methylsulfonylphenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
SMILESCC(C)c1cc(Nc2ccc(S(C)(=O)=O)cc2)n2ncc(Br)c2n1.CCCCc1cnn2c(Nc3ccc(S(C)(=O)=O)cc3)cc(-c3ccccc3)nc12
InChIInChI=1S/C23H24N4O2S.C16H17BrN4O2S/c1-3-4-8-18-16-24-27-22(25-19-11-13-20(14-12-19)30(2,28)29)15-21(26-23(18)27)17-9-6-5-7-10-17;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/h5-7,9-16,25H,3-4,8H2,1-2H3;4-10,19H,1-3H3
InChIKeyUGYIVXNXDFNCED-UHFFFAOYSA-N
MW829.85 g/mol
LogP8.65
Rot. Bonds11

About 3-bromo-N-(4-methylsulfonylphenyl)-5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-butyl-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-butyl-N-(4-methylsulfonylphenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 142876553) has the molecular formula C39H41BrN8O4S2 and a molecular weight of 829.85 g/mol. Its IUPAC name is 3-bromo-N-(4-methylsulfonylphenyl)-5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-butyl-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-butyl-N-(4-methylsulfonylphenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID142876553
Molecular FormulaC39H41BrN8O4S2
Molecular Weight829.85 g/mol
Exact Mass828.19
IUPAC Name3-bromo-N-(4-methylsulfonylphenyl)-5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-butyl-N-(4-methylsulfonylphenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
SMILESCC(C)c1cc(Nc2ccc(S(C)(=O)=O)cc2)n2ncc(Br)c2n1.CCCCc1cnn2c(Nc3ccc(S(C)(=O)=O)cc3)cc(-c3ccccc3)nc12
InChIInChI=1S/C23H24N4O2S.C16H17BrN4O2S/c1-3-4-8-18-16-24-27-22(25-19-11-13-20(14-12-19)30(2,28)29)15-21(26-23(18)27)17-9-6-5-7-10-17;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/h5-7,9-16,25H,3-4,8H2,1-2H3;4-10,19H,1-3H3
InChIKeyUGYIVXNXDFNCED-UHFFFAOYSA-N
XLogP8.65
TPSA152.72 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500829.85
LogP ≤ 58.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Related Compounds

5-N-(4-aminocyclohexyl)-7-N-[4-(benzenesulfonyl)phenyl]-3-bromopyrazolo[1,5-a]pyrimidine-5,7-diamine
CID 11284129
3-bromo-5-(2-chlorophenyl)-N-(4-(methylsulfonyl)phenyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 10435170
(4-Methanesulfonyl-phenyl)-[8-(4-methanesulfonyl-phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-amine
CID 57514092
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
N-Methyl-N-[5-methyl-3-(phenylsulfonyl)-7-(3-pyridyl)pyrazolo[1,5-A]pyrimidin-2-YL]amine
CID 58357665
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
N-(4-methylsulfonylphenyl)-7-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 171344595
N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-6-[7-(4-methylsulfonylphenyl)imidazo[1,2-a]pyridin-3-yl]pyridin-2-amine
CID 176216122
7-Methyl-2methylamino-5-pyridin-3-yl-3-(phenylsulfonyl)pyrazolo[1,5-a]pyrimidine
CID 58357638

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-butyl-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-butyl-N-(4-methylsulfonylphenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine (CID 142876553) is 3-bromo-N-(4-methylsulfonylphenyl)-5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-butyl-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-butyl-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-butyl-N-(4-methylsulfonylphenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine is CC(C)c1cc(Nc2ccc(S(C)(=O)=O)cc2)n2ncc(Br)c2n1.CCCCc1cnn2c(Nc3ccc(S(C)(=O)=O)cc3)cc(-c3ccccc3)nc12.
What is the InChIKey of 3-bromo-N-(4-methylsulfonylphenyl)-5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-butyl-N-(4-methylsulfonylphenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is UGYIVXNXDFNCED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2S.C16H17BrN4O2S/c1-3-4-8-18-16-24-27-22(25-19-11-13-20(14-12-19)30(2,28)29)15-21(26-23(18)27)17-9-6-5-7-10-17;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/h5-7,9-16,25H,3-4,8H2,1-2H3;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-butyl-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-butyl-N-(4-methylsulfonylphenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 829.85 g/mol, XLogP of 8.65, 11 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-butyl-N-(4-methylsulfonylphenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 142876553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).