16-[4-(2-methoxyethylsulfanyl)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

C23H20N6OS2 — CID 52915965

IUPAC16-[4-(2-methoxyethylsulfanyl)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
SMILESCOCCSc1ncnc2c1cnn2-c1nc(C)nc2sc3c(c12)-c1ccccc1CC3
InChIInChI=1S/C23H20N6OS2/c1-13-27-21(29-20-16(11-26-29)22(25-12-24-20)31-10-9-30-2)19-18-15-6-4-3-5-14(15)7-8-17(18)32-23(19)28-13/h3-6,11-12H,7-10H2,1-2H3
InChIKeyIAYKMFCHYDXNOF-UHFFFAOYSA-N
MW460.59 g/mol
LogP4.63
Rot. Bonds5

About 16-[4-(2-methoxyethylsulfanyl)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-methoxyethylsulfanyl)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 52915965) has the molecular formula C23H20N6OS2 and a molecular weight of 460.59 g/mol. Its IUPAC name is 16-[4-(2-methoxyethylsulfanyl)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-methoxyethylsulfanyl)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 CID52915965
Molecular FormulaC23H20N6OS2
Molecular Weight460.59 g/mol
Exact Mass460.11
IUPAC Name16-[4-(2-methoxyethylsulfanyl)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
SMILESCOCCSc1ncnc2c1cnn2-c1nc(C)nc2sc3c(c12)-c1ccccc1CC3
InChIInChI=1S/C23H20N6OS2/c1-13-27-21(29-20-16(11-26-29)22(25-12-24-20)31-10-9-30-2)19-18-15-6-4-3-5-14(15)7-8-17(18)32-23(19)28-13/h3-6,11-12H,7-10H2,1-2H3
InChIKeyIAYKMFCHYDXNOF-UHFFFAOYSA-N
XLogP4.63
TPSA78.61 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.59
LogP ≤ 54.63
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]-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-methoxyethylsulfanyl)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-methoxyethylsulfanyl)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 52915965) is 16-[4-(2-methoxyethylsulfanyl)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-methoxyethylsulfanyl)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-methoxyethylsulfanyl)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 COCCSc1ncnc2c1cnn2-c1nc(C)nc2sc3c(c12)-c1ccccc1CC3.
What is the InChIKey of 16-[4-(2-methoxyethylsulfanyl)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 IAYKMFCHYDXNOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6OS2/c1-13-27-21(29-20-16(11-26-29)22(25-12-24-20)31-10-9-30-2)19-18-15-6-4-3-5-14(15)7-8-17(18)32-23(19)28-13/h3-6,11-12H,7-10H2,1-2H3.
What are the key properties of 16-[4-(2-methoxyethylsulfanyl)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-methoxyethylsulfanyl)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 460.59 g/mol, XLogP of 4.63, 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]-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 52915965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).