3-(benzenesulfonyl)-7-N-[3-(dimethylamino)propyl]-2-N,5-dimethylpyrazolo[1,5-a]pyrimidine-2,7-diamine

C19H26N6O2S — CID 56849713

IUPAC3-(benzenesulfonyl)-7-N-[3-(dimethylamino)propyl]-2-N,5-dimethylpyrazolo[1,5-a]pyrimidine-2,7-diamine
SMILESCNc1nn2c(NCCCN(C)C)cc(C)nc2c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H26N6O2S/c1-14-13-16(21-11-8-12-24(3)4)25-19(22-14)17(18(20-2)23-25)28(26,27)15-9-6-5-7-10-15/h5-7,9-10,13,21H,8,11-12H2,1-4H3,(H,20,23)
InChIKeyDTCZEHDYOWMQLH-UHFFFAOYSA-N
MW402.52 g/mol
LogP2.28
Rot. Bonds8

About 3-(benzenesulfonyl)-7-N-[3-(dimethylamino)propyl]-2-N,5-dimethylpyrazolo[1,5-a]pyrimidine-2,7-diamine

3-(benzenesulfonyl)-7-N-[3-(dimethylamino)propyl]-2-N,5-dimethylpyrazolo[1,5-a]pyrimidine-2,7-diamine (PubChem CID 56849713) has the molecular formula C19H26N6O2S and a molecular weight of 402.52 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-7-N-[3-(dimethylamino)propyl]-2-N,5-dimethylpyrazolo[1,5-a]pyrimidine-2,7-diamine.

Molecular Properties

Compound Name3-(benzenesulfonyl)-7-N-[3-(dimethylamino)propyl]-2-N,5-dimethylpyrazolo[1,5-a]pyrimidine-2,7-diamine
PubChem CID56849713
Molecular FormulaC19H26N6O2S
Molecular Weight402.52 g/mol
Exact Mass402.18
IUPAC Name3-(benzenesulfonyl)-7-N-[3-(dimethylamino)propyl]-2-N,5-dimethylpyrazolo[1,5-a]pyrimidine-2,7-diamine
SMILESCNc1nn2c(NCCCN(C)C)cc(C)nc2c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H26N6O2S/c1-14-13-16(21-11-8-12-24(3)4)25-19(22-14)17(18(20-2)23-25)28(26,27)15-9-6-5-7-10-15/h5-7,9-10,13,21H,8,11-12H2,1-4H3,(H,20,23)
InChIKeyDTCZEHDYOWMQLH-UHFFFAOYSA-N
XLogP2.28
TPSA91.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-7-N-[3-(dimethylamino)propyl]-2-N,5-dimethylpyrazolo[1,5-a]pyrimidine-2,7-diamine?
The IUPAC name of 3-(benzenesulfonyl)-7-N-[3-(dimethylamino)propyl]-2-N,5-dimethylpyrazolo[1,5-a]pyrimidine-2,7-diamine (CID 56849713) is 3-(benzenesulfonyl)-7-N-[3-(dimethylamino)propyl]-2-N,5-dimethylpyrazolo[1,5-a]pyrimidine-2,7-diamine.
What is the SMILES notation for 3-(benzenesulfonyl)-7-N-[3-(dimethylamino)propyl]-2-N,5-dimethylpyrazolo[1,5-a]pyrimidine-2,7-diamine?
The canonical SMILES for 3-(benzenesulfonyl)-7-N-[3-(dimethylamino)propyl]-2-N,5-dimethylpyrazolo[1,5-a]pyrimidine-2,7-diamine is CNc1nn2c(NCCCN(C)C)cc(C)nc2c1S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-(benzenesulfonyl)-7-N-[3-(dimethylamino)propyl]-2-N,5-dimethylpyrazolo[1,5-a]pyrimidine-2,7-diamine?
The InChIKey is DTCZEHDYOWMQLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O2S/c1-14-13-16(21-11-8-12-24(3)4)25-19(22-14)17(18(20-2)23-25)28(26,27)15-9-6-5-7-10-15/h5-7,9-10,13,21H,8,11-12H2,1-4H3,(H,20,23).
What are the key properties of 3-(benzenesulfonyl)-7-N-[3-(dimethylamino)propyl]-2-N,5-dimethylpyrazolo[1,5-a]pyrimidine-2,7-diamine?
3-(benzenesulfonyl)-7-N-[3-(dimethylamino)propyl]-2-N,5-dimethylpyrazolo[1,5-a]pyrimidine-2,7-diamine has a molecular weight of 402.52 g/mol, XLogP of 2.28, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-7-N-[3-(dimethylamino)propyl]-2-N,5-dimethylpyrazolo[1,5-a]pyrimidine-2,7-diamine is sourced from PubChem (CID 56849713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).