5-methoxy-12-methylsulfanyl-17-(2-methylsulfanylpyrimidin-4-yl)-9,11,13-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene

C21H17N5OS2 — CID 10136877

IUPAC5-methoxy-12-methylsulfanyl-17-(2-methylsulfanylpyrimidin-4-yl)-9,11,13-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene
SMILESCOc1ccc2nc3c(cc2c1)c(-c1ccnc(SC)n1)c1ccnc(SC)n13
InChIInChI=1S/C21H17N5OS2/c1-27-13-4-5-15-12(10-13)11-14-18(16-6-8-22-20(25-16)28-2)17-7-9-23-21(29-3)26(17)19(14)24-15/h4-11H,1-3H3
InChIKeyCOAKQNCSVSNCJA-UHFFFAOYSA-N
MW419.54 g/mol
LogP4.95
Rot. Bonds4

About 5-methoxy-12-methylsulfanyl-17-(2-methylsulfanylpyrimidin-4-yl)-9,11,13-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene

5-methoxy-12-methylsulfanyl-17-(2-methylsulfanylpyrimidin-4-yl)-9,11,13-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene (PubChem CID 10136877) has the molecular formula C21H17N5OS2 and a molecular weight of 419.54 g/mol. Its IUPAC name is 5-methoxy-12-methylsulfanyl-17-(2-methylsulfanylpyrimidin-4-yl)-9,11,13-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene.

Molecular Properties

Compound Name5-methoxy-12-methylsulfanyl-17-(2-methylsulfanylpyrimidin-4-yl)-9,11,13-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene
PubChem CID10136877
Molecular FormulaC21H17N5OS2
Molecular Weight419.54 g/mol
Exact Mass419.09
IUPAC Name5-methoxy-12-methylsulfanyl-17-(2-methylsulfanylpyrimidin-4-yl)-9,11,13-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene
SMILESCOc1ccc2nc3c(cc2c1)c(-c1ccnc(SC)n1)c1ccnc(SC)n13
InChIInChI=1S/C21H17N5OS2/c1-27-13-4-5-15-12(10-13)11-14-18(16-6-8-22-20(25-16)28-2)17-7-9-23-21(29-3)26(17)19(14)24-15/h4-11H,1-3H3
InChIKeyCOAKQNCSVSNCJA-UHFFFAOYSA-N
XLogP4.95
TPSA65.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.54
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-methoxy-12-methylsulfanyl-17-(2-methylsulfanylpyrimidin-4-yl)-9,11,13-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-12-methylsulfanyl-17-(2-methylsulfanylpyrimidin-4-yl)-9,11,13-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene?
The IUPAC name of 5-methoxy-12-methylsulfanyl-17-(2-methylsulfanylpyrimidin-4-yl)-9,11,13-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene (CID 10136877) is 5-methoxy-12-methylsulfanyl-17-(2-methylsulfanylpyrimidin-4-yl)-9,11,13-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene.
What is the SMILES notation for 5-methoxy-12-methylsulfanyl-17-(2-methylsulfanylpyrimidin-4-yl)-9,11,13-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene?
The canonical SMILES for 5-methoxy-12-methylsulfanyl-17-(2-methylsulfanylpyrimidin-4-yl)-9,11,13-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene is COc1ccc2nc3c(cc2c1)c(-c1ccnc(SC)n1)c1ccnc(SC)n13.
What is the InChIKey of 5-methoxy-12-methylsulfanyl-17-(2-methylsulfanylpyrimidin-4-yl)-9,11,13-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene?
The InChIKey is COAKQNCSVSNCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5OS2/c1-27-13-4-5-15-12(10-13)11-14-18(16-6-8-22-20(25-16)28-2)17-7-9-23-21(29-3)26(17)19(14)24-15/h4-11H,1-3H3.
What are the key properties of 5-methoxy-12-methylsulfanyl-17-(2-methylsulfanylpyrimidin-4-yl)-9,11,13-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene?
5-methoxy-12-methylsulfanyl-17-(2-methylsulfanylpyrimidin-4-yl)-9,11,13-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene has a molecular weight of 419.54 g/mol, XLogP of 4.95, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-12-methylsulfanyl-17-(2-methylsulfanylpyrimidin-4-yl)-9,11,13-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene is sourced from PubChem (CID 10136877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).