6-ethyl-3-methyl-1-phenyl-4-(4-propylsulfonylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidine

C21H28N6O2S — CID 42671620

IUPAC6-ethyl-3-methyl-1-phenyl-4-(4-propylsulfonylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidine
SMILESCCCS(=O)(=O)N1CCN(c2nc(CC)nc3c2c(C)nn3-c2ccccc2)CC1
InChIInChI=1S/C21H28N6O2S/c1-4-15-30(28,29)26-13-11-25(12-14-26)20-19-16(3)24-27(17-9-7-6-8-10-17)21(19)23-18(5-2)22-20/h6-10H,4-5,11-15H2,1-3H3
InChIKeyOPLNBTMAMBHKFA-UHFFFAOYSA-N
MW428.56 g/mol
LogP2.55
Rot. Bonds6

About 6-ethyl-3-methyl-1-phenyl-4-(4-propylsulfonylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidine

6-ethyl-3-methyl-1-phenyl-4-(4-propylsulfonylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidine (PubChem CID 42671620) has the molecular formula C21H28N6O2S and a molecular weight of 428.56 g/mol. Its IUPAC name is 6-ethyl-3-methyl-1-phenyl-4-(4-propylsulfonylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name6-ethyl-3-methyl-1-phenyl-4-(4-propylsulfonylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidine
PubChem CID42671620
Molecular FormulaC21H28N6O2S
Molecular Weight428.56 g/mol
Exact Mass428.20
IUPAC Name6-ethyl-3-methyl-1-phenyl-4-(4-propylsulfonylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidine
SMILESCCCS(=O)(=O)N1CCN(c2nc(CC)nc3c2c(C)nn3-c2ccccc2)CC1
InChIInChI=1S/C21H28N6O2S/c1-4-15-30(28,29)26-13-11-25(12-14-26)20-19-16(3)24-27(17-9-7-6-8-10-17)21(19)23-18(5-2)22-20/h6-10H,4-5,11-15H2,1-3H3
InChIKeyOPLNBTMAMBHKFA-UHFFFAOYSA-N
XLogP2.55
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-3-methyl-1-phenyl-4-(4-propylsulfonylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidine?
The IUPAC name of 6-ethyl-3-methyl-1-phenyl-4-(4-propylsulfonylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidine (CID 42671620) is 6-ethyl-3-methyl-1-phenyl-4-(4-propylsulfonylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 6-ethyl-3-methyl-1-phenyl-4-(4-propylsulfonylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 6-ethyl-3-methyl-1-phenyl-4-(4-propylsulfonylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidine is CCCS(=O)(=O)N1CCN(c2nc(CC)nc3c2c(C)nn3-c2ccccc2)CC1.
What is the InChIKey of 6-ethyl-3-methyl-1-phenyl-4-(4-propylsulfonylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidine?
The InChIKey is OPLNBTMAMBHKFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O2S/c1-4-15-30(28,29)26-13-11-25(12-14-26)20-19-16(3)24-27(17-9-7-6-8-10-17)21(19)23-18(5-2)22-20/h6-10H,4-5,11-15H2,1-3H3.
What are the key properties of 6-ethyl-3-methyl-1-phenyl-4-(4-propylsulfonylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidine?
6-ethyl-3-methyl-1-phenyl-4-(4-propylsulfonylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidine has a molecular weight of 428.56 g/mol, XLogP of 2.55, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-3-methyl-1-phenyl-4-(4-propylsulfonylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 42671620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).