16-[4-(2-ethoxyethylsulfanyl)pyrazolo[5,4-d]pyrimidin-1-yl]-14-methyl-11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12,14,16-heptaene

C24H22N6OS2 — CID 52916069

IUPAC16-[4-(2-ethoxyethylsulfanyl)pyrazolo[5,4-d]pyrimidin-1-yl]-14-methyl-11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12,14,16-heptaene
SMILESCCOCCSc1ncnc2c1cnn2-c1nc(C)nc2sc3c(c12)-c1ccccc1CC3
InChIInChI=1S/C24H22N6OS2/c1-3-31-10-11-32-23-17-12-27-30(21(17)25-13-26-23)22-20-19-16-7-5-4-6-15(16)8-9-18(19)33-24(20)29-14(2)28-22/h4-7,12-13H,3,8-11H2,1-2H3
InChIKeyRIKXIGBNQWHYBZ-UHFFFAOYSA-N
MW474.62 g/mol
LogP5.02
Rot. Bonds6

About 16-[4-(2-ethoxyethylsulfanyl)pyrazolo[5,4-d]pyrimidin-1-yl]-14-methyl-11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12,14,16-heptaene

16-[4-(2-ethoxyethylsulfanyl)pyrazolo[5,4-d]pyrimidin-1-yl]-14-methyl-11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12,14,16-heptaene (PubChem CID 52916069) has the molecular formula C24H22N6OS2 and a molecular weight of 474.62 g/mol. Its IUPAC name is 16-[4-(2-ethoxyethylsulfanyl)pyrazolo[5,4-d]pyrimidin-1-yl]-14-methyl-11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12,14,16-heptaene.

Molecular Properties

Compound Name16-[4-(2-ethoxyethylsulfanyl)pyrazolo[5,4-d]pyrimidin-1-yl]-14-methyl-11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12,14,16-heptaene
PubChem CID52916069
Molecular FormulaC24H22N6OS2
Molecular Weight474.62 g/mol
Exact Mass474.13
IUPAC Name16-[4-(2-ethoxyethylsulfanyl)pyrazolo[5,4-d]pyrimidin-1-yl]-14-methyl-11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12,14,16-heptaene
SMILESCCOCCSc1ncnc2c1cnn2-c1nc(C)nc2sc3c(c12)-c1ccccc1CC3
InChIInChI=1S/C24H22N6OS2/c1-3-31-10-11-32-23-17-12-27-30(21(17)25-13-26-23)22-20-19-16-7-5-4-6-15(16)8-9-18(19)33-24(20)29-14(2)28-22/h4-7,12-13H,3,8-11H2,1-2H3
InChIKeyRIKXIGBNQWHYBZ-UHFFFAOYSA-N
XLogP5.02
TPSA78.61 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.62
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 16-[4-(2-ethoxyethylsulfanyl)pyrazolo[5,4-d]pyrimidin-1-yl]-14-methyl-11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12,14,16-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-[4-(2-ethoxyethylsulfanyl)pyrazolo[5,4-d]pyrimidin-1-yl]-14-methyl-11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12,14,16-heptaene?
The IUPAC name of 16-[4-(2-ethoxyethylsulfanyl)pyrazolo[5,4-d]pyrimidin-1-yl]-14-methyl-11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12,14,16-heptaene (CID 52916069) is 16-[4-(2-ethoxyethylsulfanyl)pyrazolo[5,4-d]pyrimidin-1-yl]-14-methyl-11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12,14,16-heptaene.
What is the SMILES notation for 16-[4-(2-ethoxyethylsulfanyl)pyrazolo[5,4-d]pyrimidin-1-yl]-14-methyl-11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12,14,16-heptaene?
The canonical SMILES for 16-[4-(2-ethoxyethylsulfanyl)pyrazolo[5,4-d]pyrimidin-1-yl]-14-methyl-11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12,14,16-heptaene is CCOCCSc1ncnc2c1cnn2-c1nc(C)nc2sc3c(c12)-c1ccccc1CC3.
What is the InChIKey of 16-[4-(2-ethoxyethylsulfanyl)pyrazolo[5,4-d]pyrimidin-1-yl]-14-methyl-11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12,14,16-heptaene?
The InChIKey is RIKXIGBNQWHYBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6OS2/c1-3-31-10-11-32-23-17-12-27-30(21(17)25-13-26-23)22-20-19-16-7-5-4-6-15(16)8-9-18(19)33-24(20)29-14(2)28-22/h4-7,12-13H,3,8-11H2,1-2H3.
What are the key properties of 16-[4-(2-ethoxyethylsulfanyl)pyrazolo[5,4-d]pyrimidin-1-yl]-14-methyl-11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12,14,16-heptaene?
16-[4-(2-ethoxyethylsulfanyl)pyrazolo[5,4-d]pyrimidin-1-yl]-14-methyl-11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12,14,16-heptaene has a molecular weight of 474.62 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[4-(2-ethoxyethylsulfanyl)pyrazolo[5,4-d]pyrimidin-1-yl]-14-methyl-11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12,14,16-heptaene is sourced from PubChem (CID 52916069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).