6-methoxy-N-[(4-methoxyphenyl)methyl]-8-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaen-13-amine;6-methoxy-13-methoxysulfanyl-8-(2-methylsulfinylpyrimidin-4-yl)-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene;6-methoxy-13-methylsulfanyl-8-(2-methylsulfanylpyrimidin-4-yl)-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene;(4-methoxyphenyl)methanamine

C73H70N18O8S4 — CID 159066864

About 6-methoxy-N-[(4-methoxyphenyl)methyl]-8-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaen-13-amine;6-methoxy-13-methoxysulfanyl-8-(2-methylsulfinylpyrimidin-4-yl)-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene;6-methoxy-13-methylsulfanyl-8-(2-methylsulfanylpyrimidin-4-yl)-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene;(4-methoxyphenyl)methanamine

6-methoxy-N-[(4-methoxyphenyl)methyl]-8-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaen-13-amine;6-methoxy-13-methoxysulfanyl-8-(2-methylsulfinylpyrimidin-4-yl)-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene;6-methoxy-13-methylsulfanyl-8-(2-methylsulfanylpyrimidin-4-yl)-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene;(4-methoxyphenyl)methanamine (PubChem CID 159066864) has the molecular formula C73H70N18O8S4 and a molecular weight of 1455.75 g/mol. Its IUPAC name is 6-methoxy-N-[(4-methoxyphenyl)methyl]-8-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaen-13-amine;6-methoxy-13-methoxysulfanyl-8-(2-methylsulfinylpyrimidin-4-yl)-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene;6-methoxy-13-methylsulfanyl-8-(2-methylsulfanylpyrimidin-4-yl)-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene;(4-methoxyphenyl)methanamine.

Molecular Properties

• Compound Name: 6-methoxy-N-[(4-methoxyphenyl)methyl]-8-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaen-13-amine;6-methoxy-13-methoxysulfanyl-8-(2-methylsulfinylpyrimidin-4-yl)-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene;6-methoxy-13-methylsulfanyl-8-(2-methylsulfanylpyrimidin-4-yl)-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene;(4-methoxyphenyl)methanamine
• PubChem CID: 159066864
• Molecular Formula: C73H70N18O8S4
• Molecular Weight: 1455.75 g/mol
• Exact Mass: 1454.45
• IUPAC Name: 6-methoxy-N-[(4-methoxyphenyl)methyl]-8-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaen-13-amine;6-methoxy-13-methoxysulfanyl-8-(2-methylsulfinylpyrimidin-4-yl)-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene;6-methoxy-13-methylsulfanyl-8-(2-methylsulfanylpyrimidin-4-yl)-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene;(4-methoxyphenyl)methanamine
• SMILES: COSc1nccc2c(-c3ccnc(S(C)=O)n3)c3c(OC)ccnc3n12.COc1ccc(CN)cc1.COc1ccc(CNc2nccc(-c3c4c(OC)ccnc4n4c(NCc5ccc(OC)cc5)nccc34)n2)cc1.COc1ccnc2c1c(-c1ccnc(SC)n1)c1ccnc(SC)n12
• InChI: InChI=1S/C31H29N7O3.C17H15N5O3S2.C17H15N5OS2.C8H11NO/c1-39-22-8-4-20(5-9-22)18-35-30-33-15-12-24(37-30)27-25-13-16-34-31(36-19-21-6-10-23(40-2)11-7-21)38(25)29-28(27)26(41-3)14-17-32-29;1-24-12-6-9-18-15-14(12)13(10-4-7-19-16(21-10)27(3)23)11-5-8-20-17(22(11)15)26-25-2;1-23-12-6-9-18-15-14(12)13(10-4-7-19-16(21-10)24-2)11-5-8-20-17(25-3)22(11)15;1-10-8-4-2-7(6-9)3-5-8/h4-17H,18-19H2,1-3H3,(H,34,36)(H,33,35,37);4-9H,1-3H3;4-9H,1-3H3;2-5H,6,9H2,1H3
• InChIKey: JZDXIOUIWDVGKC-UHFFFAOYSA-N
• XLogP: 13.27
• TPSA: 299.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 29
• Rotatable Bonds: 21
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1455.75
LogP ≤ 5	13.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-N-[(4-methoxyphenyl)methyl]-8-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaen-13-amine;6-methoxy-13-methoxysulfanyl-8-(2-methylsulfinylpyrimidin-4-yl)-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene;6-methoxy-13-methylsulfanyl-8-(2-methylsulfanylpyrimidin-4-yl)-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene;(4-methoxyphenyl)methanamine?

The IUPAC name of 6-methoxy-N-[(4-methoxyphenyl)methyl]-8-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaen-13-amine;6-methoxy-13-methoxysulfanyl-8-(2-methylsulfinylpyrimidin-4-yl)-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene;6-methoxy-13-methylsulfanyl-8-(2-methylsulfanylpyrimidin-4-yl)-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene;(4-methoxyphenyl)methanamine (CID 159066864) is 6-methoxy-N-[(4-methoxyphenyl)methyl]-8-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaen-13-amine;6-methoxy-13-methoxysulfanyl-8-(2-methylsulfinylpyrimidin-4-yl)-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene;6-methoxy-13-methylsulfanyl-8-(2-methylsulfanylpyrimidin-4-yl)-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene;(4-methoxyphenyl)methanamine.

What is the SMILES notation for 6-methoxy-N-[(4-methoxyphenyl)methyl]-8-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaen-13-amine;6-methoxy-13-methoxysulfanyl-8-(2-methylsulfinylpyrimidin-4-yl)-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene;6-methoxy-13-methylsulfanyl-8-(2-methylsulfanylpyrimidin-4-yl)-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene;(4-methoxyphenyl)methanamine?

The canonical SMILES for 6-methoxy-N-[(4-methoxyphenyl)methyl]-8-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaen-13-amine;6-methoxy-13-methoxysulfanyl-8-(2-methylsulfinylpyrimidin-4-yl)-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene;6-methoxy-13-methylsulfanyl-8-(2-methylsulfanylpyrimidin-4-yl)-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene;(4-methoxyphenyl)methanamine is COSc1nccc2c(-c3ccnc(S(C)=O)n3)c3c(OC)ccnc3n12.COc1ccc(CN)cc1.COc1ccc(CNc2nccc(-c3c4c(OC)ccnc4n4c(NCc5ccc(OC)cc5)nccc34)n2)cc1.COc1ccnc2c1c(-c1ccnc(SC)n1)c1ccnc(SC)n12.

What is the InChIKey of 6-methoxy-N-[(4-methoxyphenyl)methyl]-8-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaen-13-amine;6-methoxy-13-methoxysulfanyl-8-(2-methylsulfinylpyrimidin-4-yl)-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene;6-methoxy-13-methylsulfanyl-8-(2-methylsulfanylpyrimidin-4-yl)-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene;(4-methoxyphenyl)methanamine?

The InChIKey is JZDXIOUIWDVGKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N7O3.C17H15N5O3S2.C17H15N5OS2.C8H11NO/c1-39-22-8-4-20(5-9-22)18-35-30-33-15-12-24(37-30)27-25-13-16-34-31(36-19-21-6-10-23(40-2)11-7-21)38(25)29-28(27)26(41-3)14-17-32-29;1-24-12-6-9-18-15-14(12)13(10-4-7-19-16(21-10)27(3)23)11-5-8-20-17(22(11)15)26-25-2;1-23-12-6-9-18-15-14(12)13(10-4-7-19-16(21-10)24-2)11-5-8-20-17(25-3)22(11)15;1-10-8-4-2-7(6-9)3-5-8/h4-17H,18-19H2,1-3H3,(H,34,36)(H,33,35,37);4-9H,1-3H3;4-9H,1-3H3;2-5H,6,9H2,1H3.

What are the key properties of 6-methoxy-N-[(4-methoxyphenyl)methyl]-8-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaen-13-amine;6-methoxy-13-methoxysulfanyl-8-(2-methylsulfinylpyrimidin-4-yl)-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene;6-methoxy-13-methylsulfanyl-8-(2-methylsulfanylpyrimidin-4-yl)-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene;(4-methoxyphenyl)methanamine?

6-methoxy-N-[(4-methoxyphenyl)methyl]-8-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaen-13-amine;6-methoxy-13-methoxysulfanyl-8-(2-methylsulfinylpyrimidin-4-yl)-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene;6-methoxy-13-methylsulfanyl-8-(2-methylsulfanylpyrimidin-4-yl)-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene;(4-methoxyphenyl)methanamine has a molecular weight of 1455.75 g/mol, XLogP of 13.27, 21 rotatable bonds, 3 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methoxy-N-[(4-methoxyphenyl)methyl]-8-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaen-13-amine;6-methoxy-13-methoxysulfanyl-8-(2-methylsulfinylpyrimidin-4-yl)-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene;6-methoxy-13-methylsulfanyl-8-(2-methylsulfanylpyrimidin-4-yl)-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene;(4-methoxyphenyl)methanamine is sourced from PubChem (CID 159066864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).