3-(benzenesulfonyl)-7-[2-(dimethylamino)ethyl]-2-N,6-N-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidine-2,6-diamine

C24H28N6O2S — CID 142758108

IUPAC3-(benzenesulfonyl)-7-[2-(dimethylamino)ethyl]-2-N,6-N-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidine-2,6-diamine
SMILESCNc1nn2c(CCN(C)C)c(NC)c(-c3ccccc3)nc2c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H28N6O2S/c1-25-21-19(15-16-29(3)4)30-24(27-20(21)17-11-7-5-8-12-17)22(23(26-2)28-30)33(31,32)18-13-9-6-10-14-18/h5-14,25H,15-16H2,1-4H3,(H,26,28)
InChIKeyVYRHQOLXBRHLHE-UHFFFAOYSA-N
MW464.60 g/mol
LogP3.42
Rot. Bonds8

About 3-(benzenesulfonyl)-7-[2-(dimethylamino)ethyl]-2-N,6-N-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidine-2,6-diamine

3-(benzenesulfonyl)-7-[2-(dimethylamino)ethyl]-2-N,6-N-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidine-2,6-diamine (PubChem CID 142758108) has the molecular formula C24H28N6O2S and a molecular weight of 464.60 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-7-[2-(dimethylamino)ethyl]-2-N,6-N-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidine-2,6-diamine.

Molecular Properties

Compound Name3-(benzenesulfonyl)-7-[2-(dimethylamino)ethyl]-2-N,6-N-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidine-2,6-diamine
PubChem CID142758108
Molecular FormulaC24H28N6O2S
Molecular Weight464.60 g/mol
Exact Mass464.20
IUPAC Name3-(benzenesulfonyl)-7-[2-(dimethylamino)ethyl]-2-N,6-N-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidine-2,6-diamine
SMILESCNc1nn2c(CCN(C)C)c(NC)c(-c3ccccc3)nc2c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H28N6O2S/c1-25-21-19(15-16-29(3)4)30-24(27-20(21)17-11-7-5-8-12-17)22(23(26-2)28-30)33(31,32)18-13-9-6-10-14-18/h5-14,25H,15-16H2,1-4H3,(H,26,28)
InChIKeyVYRHQOLXBRHLHE-UHFFFAOYSA-N
XLogP3.42
TPSA91.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.60
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-7-[2-(dimethylamino)ethyl]-2-N,6-N-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidine-2,6-diamine?
The IUPAC name of 3-(benzenesulfonyl)-7-[2-(dimethylamino)ethyl]-2-N,6-N-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidine-2,6-diamine (CID 142758108) is 3-(benzenesulfonyl)-7-[2-(dimethylamino)ethyl]-2-N,6-N-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidine-2,6-diamine.
What is the SMILES notation for 3-(benzenesulfonyl)-7-[2-(dimethylamino)ethyl]-2-N,6-N-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidine-2,6-diamine?
The canonical SMILES for 3-(benzenesulfonyl)-7-[2-(dimethylamino)ethyl]-2-N,6-N-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidine-2,6-diamine is CNc1nn2c(CCN(C)C)c(NC)c(-c3ccccc3)nc2c1S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-(benzenesulfonyl)-7-[2-(dimethylamino)ethyl]-2-N,6-N-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidine-2,6-diamine?
The InChIKey is VYRHQOLXBRHLHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O2S/c1-25-21-19(15-16-29(3)4)30-24(27-20(21)17-11-7-5-8-12-17)22(23(26-2)28-30)33(31,32)18-13-9-6-10-14-18/h5-14,25H,15-16H2,1-4H3,(H,26,28).
What are the key properties of 3-(benzenesulfonyl)-7-[2-(dimethylamino)ethyl]-2-N,6-N-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidine-2,6-diamine?
3-(benzenesulfonyl)-7-[2-(dimethylamino)ethyl]-2-N,6-N-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidine-2,6-diamine has a molecular weight of 464.60 g/mol, XLogP of 3.42, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-7-[2-(dimethylamino)ethyl]-2-N,6-N-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidine-2,6-diamine is sourced from PubChem (CID 142758108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).