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

C22H18N6OS2 — CID 25147652

IUPAC16-[4-(2-methoxyethylsulfanyl)pyrazolo[5,4-d]pyrimidin-1-yl]-11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12,14,16-heptaene
SMILESCOCCSc1ncnc2c1cnn2-c1ncnc2sc3c(c12)-c1ccccc1CC3
InChIInChI=1S/C22H18N6OS2/c1-29-8-9-30-21-15-10-27-28(19(15)23-11-25-21)20-18-17-14-5-3-2-4-13(14)6-7-16(17)31-22(18)26-12-24-20/h2-5,10-12H,6-9H2,1H3
InChIKeyYHVDNGPJFNSAKN-UHFFFAOYSA-N
MW446.56 g/mol
LogP4.32
Rot. Bonds5

About 16-[4-(2-methoxyethylsulfanyl)pyrazolo[5,4-d]pyrimidin-1-yl]-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-methoxyethylsulfanyl)pyrazolo[5,4-d]pyrimidin-1-yl]-11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12,14,16-heptaene (PubChem CID 25147652) has the molecular formula C22H18N6OS2 and a molecular weight of 446.56 g/mol. Its IUPAC name is 16-[4-(2-methoxyethylsulfanyl)pyrazolo[5,4-d]pyrimidin-1-yl]-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-methoxyethylsulfanyl)pyrazolo[5,4-d]pyrimidin-1-yl]-11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12,14,16-heptaene
PubChem CID25147652
Molecular FormulaC22H18N6OS2
Molecular Weight446.56 g/mol
Exact Mass446.10
IUPAC Name16-[4-(2-methoxyethylsulfanyl)pyrazolo[5,4-d]pyrimidin-1-yl]-11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12,14,16-heptaene
SMILESCOCCSc1ncnc2c1cnn2-c1ncnc2sc3c(c12)-c1ccccc1CC3
InChIInChI=1S/C22H18N6OS2/c1-29-8-9-30-21-15-10-27-28(19(15)23-11-25-21)20-18-17-14-5-3-2-4-13(14)6-7-16(17)31-22(18)26-12-24-20/h2-5,10-12H,6-9H2,1H3
InChIKeyYHVDNGPJFNSAKN-UHFFFAOYSA-N
XLogP4.32
TPSA78.61 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.56
LogP ≤ 54.32
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-methoxyethylsulfanyl)pyrazolo[5,4-d]pyrimidin-1-yl]-11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12,14,16-heptaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 16-[4-(2-methoxyethylsulfanyl)pyrazolo[5,4-d]pyrimidin-1-yl]-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-methoxyethylsulfanyl)pyrazolo[5,4-d]pyrimidin-1-yl]-11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12,14,16-heptaene (CID 25147652) is 16-[4-(2-methoxyethylsulfanyl)pyrazolo[5,4-d]pyrimidin-1-yl]-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-methoxyethylsulfanyl)pyrazolo[5,4-d]pyrimidin-1-yl]-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-methoxyethylsulfanyl)pyrazolo[5,4-d]pyrimidin-1-yl]-11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12,14,16-heptaene is COCCSc1ncnc2c1cnn2-c1ncnc2sc3c(c12)-c1ccccc1CC3.
What is the InChIKey of 16-[4-(2-methoxyethylsulfanyl)pyrazolo[5,4-d]pyrimidin-1-yl]-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 YHVDNGPJFNSAKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6OS2/c1-29-8-9-30-21-15-10-27-28(19(15)23-11-25-21)20-18-17-14-5-3-2-4-13(14)6-7-16(17)31-22(18)26-12-24-20/h2-5,10-12H,6-9H2,1H3.
What are the key properties of 16-[4-(2-methoxyethylsulfanyl)pyrazolo[5,4-d]pyrimidin-1-yl]-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-methoxyethylsulfanyl)pyrazolo[5,4-d]pyrimidin-1-yl]-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 446.56 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[4-(2-methoxyethylsulfanyl)pyrazolo[5,4-d]pyrimidin-1-yl]-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 25147652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).