5-methoxy-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-octaen-12-amine

C20H16N6OS — CID 10293635

IUPAC5-methoxy-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-octaen-12-amine
SMILESCOc1ccc2nc3c(cc2c1)c(-c1ccnc(SC)n1)c1ccnc(N)n13
InChIInChI=1S/C20H16N6OS/c1-27-12-3-4-14-11(9-12)10-13-17(15-5-7-23-20(25-15)28-2)16-6-8-22-19(21)26(16)18(13)24-14/h3-10H,1-2H3,(H2,21,22)
InChIKeyRZMQEWREIGFYTR-UHFFFAOYSA-N
MW388.46 g/mol
LogP3.81
Rot. Bonds3

About 5-methoxy-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-octaen-12-amine

5-methoxy-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-octaen-12-amine (PubChem CID 10293635) has the molecular formula C20H16N6OS and a molecular weight of 388.46 g/mol. Its IUPAC name is 5-methoxy-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-octaen-12-amine.

Molecular Properties

Compound Name5-methoxy-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-octaen-12-amine
PubChem CID10293635
Molecular FormulaC20H16N6OS
Molecular Weight388.46 g/mol
Exact Mass388.11
IUPAC Name5-methoxy-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-octaen-12-amine
SMILESCOc1ccc2nc3c(cc2c1)c(-c1ccnc(SC)n1)c1ccnc(N)n13
InChIInChI=1S/C20H16N6OS/c1-27-12-3-4-14-11(9-12)10-13-17(15-5-7-23-20(25-15)28-2)16-6-8-22-19(21)26(16)18(13)24-14/h3-10H,1-2H3,(H2,21,22)
InChIKeyRZMQEWREIGFYTR-UHFFFAOYSA-N
XLogP3.81
TPSA91.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-methoxy-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-octaen-12-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-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-octaen-12-amine?
The IUPAC name of 5-methoxy-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-octaen-12-amine (CID 10293635) is 5-methoxy-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-octaen-12-amine.
What is the SMILES notation for 5-methoxy-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-octaen-12-amine?
The canonical SMILES for 5-methoxy-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-octaen-12-amine is COc1ccc2nc3c(cc2c1)c(-c1ccnc(SC)n1)c1ccnc(N)n13.
What is the InChIKey of 5-methoxy-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-octaen-12-amine?
The InChIKey is RZMQEWREIGFYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6OS/c1-27-12-3-4-14-11(9-12)10-13-17(15-5-7-23-20(25-15)28-2)16-6-8-22-19(21)26(16)18(13)24-14/h3-10H,1-2H3,(H2,21,22).
What are the key properties of 5-methoxy-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-octaen-12-amine?
5-methoxy-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-octaen-12-amine has a molecular weight of 388.46 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-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-octaen-12-amine is sourced from PubChem (CID 10293635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).