17-(2-aminopyrimidin-4-yl)-9,11,13-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,12,14,16-octaen-12-amine;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-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;17-(2-methylsulfanylpyrimidin-4-yl)-9,11,13-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,12,14,16-octaen-12-amine

C78H60N24O2S4 — CID 159471123

IUPAC17-(2-aminopyrimidin-4-yl)-9,11,13-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,12,14,16-octaen-12-amine;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-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;17-(2-methylsulfanylpyrimidin-4-yl)-9,11,13-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,12,14,16-octaen-12-amine
SMILESCOc1ccc2nc3c(cc2c1)c(-c1ccnc(SC)n1)c1ccnc(N)n13.COc1ccc2nc3c(cc2c1)c(-c1ccnc(SC)n1)c1ccnc(SC)n13.CSc1nccc(-c2c3cc4ccccc4nc3n3c(N)nccc23)n1.Nc1nccc(-c2c3cc4ccccc4nc3n3c(N)nccc23)n1
InChIInChI=1S/C21H17N5OS2.C20H16N6OS.C19H14N6S.C18H13N7/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;1-27-12-3-4-14-11(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;1-26-19-22-8-6-14(24-19)16-12-10-11-4-2-3-5-13(11)23-17(12)25-15(16)7-9-21-18(25)20;19-17-21-7-5-13(24-17)15-11-9-10-3-1-2-4-12(10)23-16(11)25-14(15)6-8-22-18(25)20/h4-11H,1-3H3;3-10H,1-2H3,(H2,21,22);2-10H,1H3,(H2,20,21);1-9H,(H2,20,22)(H2,19,21,24)
InChIKeyLVUYVFMAOXDHCI-UHFFFAOYSA-N
MW1493.77 g/mol
LogP15.20
Rot. Bonds10

About 17-(2-aminopyrimidin-4-yl)-9,11,13-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,12,14,16-octaen-12-amine;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-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;17-(2-methylsulfanylpyrimidin-4-yl)-9,11,13-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,12,14,16-octaen-12-amine

17-(2-aminopyrimidin-4-yl)-9,11,13-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,12,14,16-octaen-12-amine;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-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;17-(2-methylsulfanylpyrimidin-4-yl)-9,11,13-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,12,14,16-octaen-12-amine (PubChem CID 159471123) has the molecular formula C78H60N24O2S4 and a molecular weight of 1493.77 g/mol. Its IUPAC name is 17-(2-aminopyrimidin-4-yl)-9,11,13-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,12,14,16-octaen-12-amine;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-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;17-(2-methylsulfanylpyrimidin-4-yl)-9,11,13-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,12,14,16-octaen-12-amine.

Molecular Properties

Compound Name17-(2-aminopyrimidin-4-yl)-9,11,13-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,12,14,16-octaen-12-amine;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-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;17-(2-methylsulfanylpyrimidin-4-yl)-9,11,13-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,12,14,16-octaen-12-amine
PubChem CID159471123
Molecular FormulaC78H60N24O2S4
Molecular Weight1493.77 g/mol
Exact Mass1492.42
IUPAC Name17-(2-aminopyrimidin-4-yl)-9,11,13-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,12,14,16-octaen-12-amine;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-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;17-(2-methylsulfanylpyrimidin-4-yl)-9,11,13-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,12,14,16-octaen-12-amine
SMILESCOc1ccc2nc3c(cc2c1)c(-c1ccnc(SC)n1)c1ccnc(N)n13.COc1ccc2nc3c(cc2c1)c(-c1ccnc(SC)n1)c1ccnc(SC)n13.CSc1nccc(-c2c3cc4ccccc4nc3n3c(N)nccc23)n1.Nc1nccc(-c2c3cc4ccccc4nc3n3c(N)nccc23)n1
InChIInChI=1S/C21H17N5OS2.C20H16N6OS.C19H14N6S.C18H13N7/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;1-27-12-3-4-14-11(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;1-26-19-22-8-6-14(24-19)16-12-10-11-4-2-3-5-13(11)23-17(12)25-15(16)7-9-21-18(25)20;19-17-21-7-5-13(24-17)15-11-9-10-3-1-2-4-12(10)23-16(11)25-14(15)6-8-22-18(25)20/h4-11H,1-3H3;3-10H,1-2H3,(H2,21,22);2-10H,1H3,(H2,20,21);1-9H,(H2,20,22)(H2,19,21,24)
InChIKeyLVUYVFMAOXDHCI-UHFFFAOYSA-N
XLogP15.20
TPSA346.42 Ų
H-Bond Donors4
H-Bond Acceptors30
Rotatable Bonds10
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001493.77
LogP ≤ 515.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1030

Analyze 17-(2-aminopyrimidin-4-yl)-9,11,13-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,12,14,16-octaen-12-amine;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-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;17-(2-methylsulfanylpyrimidin-4-yl)-9,11,13-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,12,14,16-octaen-12-amine with MolForge

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Related Compounds

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N-[4-(difluoromethoxy)phenyl]-6-[6-fluoro-2-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrazin-2-amine;6-[6-fluoro-2-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]-N-(4-methoxyphenyl)pyrazin-2-amine;6-[6-fluoro-2-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]-N-[4-(trifluoromethoxy)phenyl]pyrazin-2-amine;6-[6-fluoro-2-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;6-(2-methylsulfanylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine
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17-(2-Aminopyrimidin-4-yl)-5-methoxy-9,11,13-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaen-12-amine
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Frequently Asked Questions

What is the IUPAC name of 17-(2-aminopyrimidin-4-yl)-9,11,13-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,12,14,16-octaen-12-amine;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-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;17-(2-methylsulfanylpyrimidin-4-yl)-9,11,13-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,12,14,16-octaen-12-amine?
The IUPAC name of 17-(2-aminopyrimidin-4-yl)-9,11,13-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,12,14,16-octaen-12-amine;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-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;17-(2-methylsulfanylpyrimidin-4-yl)-9,11,13-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,12,14,16-octaen-12-amine (CID 159471123) is 17-(2-aminopyrimidin-4-yl)-9,11,13-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,12,14,16-octaen-12-amine;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-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;17-(2-methylsulfanylpyrimidin-4-yl)-9,11,13-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,12,14,16-octaen-12-amine.
What is the SMILES notation for 17-(2-aminopyrimidin-4-yl)-9,11,13-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,12,14,16-octaen-12-amine;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-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;17-(2-methylsulfanylpyrimidin-4-yl)-9,11,13-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,12,14,16-octaen-12-amine?
The canonical SMILES for 17-(2-aminopyrimidin-4-yl)-9,11,13-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,12,14,16-octaen-12-amine;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-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;17-(2-methylsulfanylpyrimidin-4-yl)-9,11,13-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,12,14,16-octaen-12-amine is COc1ccc2nc3c(cc2c1)c(-c1ccnc(SC)n1)c1ccnc(N)n13.COc1ccc2nc3c(cc2c1)c(-c1ccnc(SC)n1)c1ccnc(SC)n13.CSc1nccc(-c2c3cc4ccccc4nc3n3c(N)nccc23)n1.Nc1nccc(-c2c3cc4ccccc4nc3n3c(N)nccc23)n1.
What is the InChIKey of 17-(2-aminopyrimidin-4-yl)-9,11,13-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,12,14,16-octaen-12-amine;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-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;17-(2-methylsulfanylpyrimidin-4-yl)-9,11,13-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,12,14,16-octaen-12-amine?
The InChIKey is LVUYVFMAOXDHCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5OS2.C20H16N6OS.C19H14N6S.C18H13N7/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;1-27-12-3-4-14-11(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;1-26-19-22-8-6-14(24-19)16-12-10-11-4-2-3-5-13(11)23-17(12)25-15(16)7-9-21-18(25)20;19-17-21-7-5-13(24-17)15-11-9-10-3-1-2-4-12(10)23-16(11)25-14(15)6-8-22-18(25)20/h4-11H,1-3H3;3-10H,1-2H3,(H2,21,22);2-10H,1H3,(H2,20,21);1-9H,(H2,20,22)(H2,19,21,24).
What are the key properties of 17-(2-aminopyrimidin-4-yl)-9,11,13-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,12,14,16-octaen-12-amine;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-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;17-(2-methylsulfanylpyrimidin-4-yl)-9,11,13-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,12,14,16-octaen-12-amine?
17-(2-aminopyrimidin-4-yl)-9,11,13-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,12,14,16-octaen-12-amine;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-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;17-(2-methylsulfanylpyrimidin-4-yl)-9,11,13-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,12,14,16-octaen-12-amine has a molecular weight of 1493.77 g/mol, XLogP of 15.20, 10 rotatable bonds, 4 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(2-aminopyrimidin-4-yl)-9,11,13-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,12,14,16-octaen-12-amine;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-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;17-(2-methylsulfanylpyrimidin-4-yl)-9,11,13-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,12,14,16-octaen-12-amine is sourced from PubChem (CID 159471123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).