6-bromo-3-(1-phenylpyrazol-4-yl)-5-(1-propylsulfonylpiperidin-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine

C23H26BrN7O2S — CID 46946944

IUPAC6-bromo-3-(1-phenylpyrazol-4-yl)-5-(1-propylsulfonylpiperidin-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCCCS(=O)(=O)N1CCC(c2nc3c(-c4cnn(-c5ccccc5)c4)cnn3c(N)c2Br)CC1
InChIInChI=1S/C23H26BrN7O2S/c1-2-12-34(32,33)29-10-8-16(9-11-29)21-20(24)22(25)31-23(28-21)19(14-27-31)17-13-26-30(15-17)18-6-4-3-5-7-18/h3-7,13-16H,2,8-12,25H2,1H3
InChIKeyVXGMEDBSXNFACQ-UHFFFAOYSA-N
MW544.48 g/mol
LogP3.85
Rot. Bonds6

About 6-bromo-3-(1-phenylpyrazol-4-yl)-5-(1-propylsulfonylpiperidin-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine

6-bromo-3-(1-phenylpyrazol-4-yl)-5-(1-propylsulfonylpiperidin-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 46946944) has the molecular formula C23H26BrN7O2S and a molecular weight of 544.48 g/mol. Its IUPAC name is 6-bromo-3-(1-phenylpyrazol-4-yl)-5-(1-propylsulfonylpiperidin-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name6-bromo-3-(1-phenylpyrazol-4-yl)-5-(1-propylsulfonylpiperidin-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID46946944
Molecular FormulaC23H26BrN7O2S
Molecular Weight544.48 g/mol
Exact Mass543.11
IUPAC Name6-bromo-3-(1-phenylpyrazol-4-yl)-5-(1-propylsulfonylpiperidin-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCCCS(=O)(=O)N1CCC(c2nc3c(-c4cnn(-c5ccccc5)c4)cnn3c(N)c2Br)CC1
InChIInChI=1S/C23H26BrN7O2S/c1-2-12-34(32,33)29-10-8-16(9-11-29)21-20(24)22(25)31-23(28-21)19(14-27-31)17-13-26-30(15-17)18-6-4-3-5-7-18/h3-7,13-16H,2,8-12,25H2,1H3
InChIKeyVXGMEDBSXNFACQ-UHFFFAOYSA-N
XLogP3.85
TPSA111.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.48
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

6-bromo-5-(4-methoxycyclohexyl)-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 121408231
2-[4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroethane-1,1-diol
CID 90883512
2-[4-[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid
CID 87422879
6-bromo-5-(1-methylsulfonylpiperidin-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine
CID 58173335
1-[7-amino-5-(4-methoxycyclohexyl)-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;carbonic acid
CID 121408209
4-[6-acetyl-7-amino-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methoxycyclohexane-1-carboxylic acid
CID 56849068
5-[4-(2-methoxyethoxy)-4-(1H-1,2,4-triazol-5-yl)cyclohexyl]-6-methylsulfonyl-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 66583364
2-[4-[7-amino-6-bromo-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid
CID 88579227
6-bromo-3-(1-methylpyrazol-4-yl)-5-(1-methylsulfonyl-1,4-diazepan-6-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 24821321
4-[7-amino-6-methylsulfanyl-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)-N-methylcyclohexane-1-carboxamide
CID 66583701
5-[4-(2-methoxyethoxy)cyclohexyl]-N,N-dimethyl-6-methylsulfonyl-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 121408260
6-bromo-5-(1-ethylsulfonylpiperidin-4-yl)oxy-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine
CID 70214255

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(1-phenylpyrazol-4-yl)-5-(1-propylsulfonylpiperidin-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 6-bromo-3-(1-phenylpyrazol-4-yl)-5-(1-propylsulfonylpiperidin-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine (CID 46946944) is 6-bromo-3-(1-phenylpyrazol-4-yl)-5-(1-propylsulfonylpiperidin-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 6-bromo-3-(1-phenylpyrazol-4-yl)-5-(1-propylsulfonylpiperidin-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 6-bromo-3-(1-phenylpyrazol-4-yl)-5-(1-propylsulfonylpiperidin-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine is CCCS(=O)(=O)N1CCC(c2nc3c(-c4cnn(-c5ccccc5)c4)cnn3c(N)c2Br)CC1.
What is the InChIKey of 6-bromo-3-(1-phenylpyrazol-4-yl)-5-(1-propylsulfonylpiperidin-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is VXGMEDBSXNFACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrN7O2S/c1-2-12-34(32,33)29-10-8-16(9-11-29)21-20(24)22(25)31-23(28-21)19(14-27-31)17-13-26-30(15-17)18-6-4-3-5-7-18/h3-7,13-16H,2,8-12,25H2,1H3.
What are the key properties of 6-bromo-3-(1-phenylpyrazol-4-yl)-5-(1-propylsulfonylpiperidin-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine?
6-bromo-3-(1-phenylpyrazol-4-yl)-5-(1-propylsulfonylpiperidin-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 544.48 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(1-phenylpyrazol-4-yl)-5-(1-propylsulfonylpiperidin-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 46946944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).