bis(8-(2-aminopyrimidin-4-yl)-4-methyl-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-13-amine);13-methoxysulfanyl-8-(2-methoxysulfanylpyrimidin-4-yl)-4-methyl-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaene;4-methyl-8-(2-methylsulfanylpyrimidin-4-yl)-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-13-amine;hydrochloride

C63H56ClN25O2S3 — CID 162118668

About bis(8-(2-aminopyrimidin-4-yl)-4-methyl-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-13-amine);13-methoxysulfanyl-8-(2-methoxysulfanylpyrimidin-4-yl)-4-methyl-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaene;4-methyl-8-(2-methylsulfanylpyrimidin-4-yl)-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-13-amine;hydrochloride

bis(8-(2-aminopyrimidin-4-yl)-4-methyl-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-13-amine);13-methoxysulfanyl-8-(2-methoxysulfanylpyrimidin-4-yl)-4-methyl-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaene;4-methyl-8-(2-methylsulfanylpyrimidin-4-yl)-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-13-amine;hydrochloride (PubChem CID 162118668) has the molecular formula C63H56ClN25O2S3 and a molecular weight of 1326.97 g/mol. Its IUPAC name is bis(8-(2-aminopyrimidin-4-yl)-4-methyl-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-13-amine);13-methoxysulfanyl-8-(2-methoxysulfanylpyrimidin-4-yl)-4-methyl-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaene;4-methyl-8-(2-methylsulfanylpyrimidin-4-yl)-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-13-amine;hydrochloride.

Molecular Properties

• Compound Name: bis(8-(2-aminopyrimidin-4-yl)-4-methyl-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-13-amine);13-methoxysulfanyl-8-(2-methoxysulfanylpyrimidin-4-yl)-4-methyl-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaene;4-methyl-8-(2-methylsulfanylpyrimidin-4-yl)-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-13-amine;hydrochloride
• PubChem CID: 162118668
• Molecular Formula: C63H56ClN25O2S3
• Molecular Weight: 1326.97 g/mol
• Exact Mass: 1325.39
• IUPAC Name: bis(8-(2-aminopyrimidin-4-yl)-4-methyl-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-13-amine);13-methoxysulfanyl-8-(2-methoxysulfanylpyrimidin-4-yl)-4-methyl-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaene;4-methyl-8-(2-methylsulfanylpyrimidin-4-yl)-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-13-amine;hydrochloride
• SMILES: COSc1nccc(-c2c3ccc(C)nc3n3c(SOC)nccc23)n1.CSc1nccc(-c2c3ccc(C)nc3n3c(N)nccc23)n1.Cc1ccc2c(-c3ccnc(N)n3)c3ccnc(N)n3c2n1.Cc1ccc2c(-c3ccnc(N)n3)c3ccnc(N)n3c2n1.Cl
• InChI: InChI=1S/C17H15N5O2S2.C16H14N6S.2C15H13N7.ClH/c1-10-4-5-11-14(12-6-8-18-16(21-12)25-23-2)13-7-9-19-17(26-24-3)22(13)15(11)20-10;1-9-3-4-10-13(11-5-7-19-16(21-11)23-2)12-6-8-18-15(17)22(12)14(10)20-9;2*1-8-2-3-9-12(10-4-6-18-14(16)21-10)11-5-7-19-15(17)22(11)13(9)20-8;/h4-9H,1-3H3;3-8H,1-2H3,(H2,17,18);2*2-7H,1H3,(H2,17,19)(H2,16,18,21);1H
• InChIKey: DXUAUDAZDMEGAE-UHFFFAOYSA-N
• XLogP: 10.95
• TPSA: 372.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 30
• Rotatable Bonds: 9
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1326.97
LogP ≤ 5	10.95
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(8-(2-aminopyrimidin-4-yl)-4-methyl-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-13-amine);13-methoxysulfanyl-8-(2-methoxysulfanylpyrimidin-4-yl)-4-methyl-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaene;4-methyl-8-(2-methylsulfanylpyrimidin-4-yl)-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-13-amine;hydrochloride?

The IUPAC name of bis(8-(2-aminopyrimidin-4-yl)-4-methyl-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-13-amine);13-methoxysulfanyl-8-(2-methoxysulfanylpyrimidin-4-yl)-4-methyl-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaene;4-methyl-8-(2-methylsulfanylpyrimidin-4-yl)-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-13-amine;hydrochloride (CID 162118668) is bis(8-(2-aminopyrimidin-4-yl)-4-methyl-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-13-amine);13-methoxysulfanyl-8-(2-methoxysulfanylpyrimidin-4-yl)-4-methyl-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaene;4-methyl-8-(2-methylsulfanylpyrimidin-4-yl)-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-13-amine;hydrochloride.

What is the SMILES notation for bis(8-(2-aminopyrimidin-4-yl)-4-methyl-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-13-amine);13-methoxysulfanyl-8-(2-methoxysulfanylpyrimidin-4-yl)-4-methyl-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaene;4-methyl-8-(2-methylsulfanylpyrimidin-4-yl)-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-13-amine;hydrochloride?

The canonical SMILES for bis(8-(2-aminopyrimidin-4-yl)-4-methyl-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-13-amine);13-methoxysulfanyl-8-(2-methoxysulfanylpyrimidin-4-yl)-4-methyl-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaene;4-methyl-8-(2-methylsulfanylpyrimidin-4-yl)-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-13-amine;hydrochloride is COSc1nccc(-c2c3ccc(C)nc3n3c(SOC)nccc23)n1.CSc1nccc(-c2c3ccc(C)nc3n3c(N)nccc23)n1.Cc1ccc2c(-c3ccnc(N)n3)c3ccnc(N)n3c2n1.Cc1ccc2c(-c3ccnc(N)n3)c3ccnc(N)n3c2n1.Cl.

What is the InChIKey of bis(8-(2-aminopyrimidin-4-yl)-4-methyl-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-13-amine);13-methoxysulfanyl-8-(2-methoxysulfanylpyrimidin-4-yl)-4-methyl-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaene;4-methyl-8-(2-methylsulfanylpyrimidin-4-yl)-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-13-amine;hydrochloride?

The InChIKey is DXUAUDAZDMEGAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O2S2.C16H14N6S.2C15H13N7.ClH/c1-10-4-5-11-14(12-6-8-18-16(21-12)25-23-2)13-7-9-19-17(26-24-3)22(13)15(11)20-10;1-9-3-4-10-13(11-5-7-19-16(21-11)23-2)12-6-8-18-15(17)22(12)14(10)20-9;2*1-8-2-3-9-12(10-4-6-18-14(16)21-10)11-5-7-19-15(17)22(11)13(9)20-8;/h4-9H,1-3H3;3-8H,1-2H3,(H2,17,18);2*2-7H,1H3,(H2,17,19)(H2,16,18,21);1H.

What are the key properties of bis(8-(2-aminopyrimidin-4-yl)-4-methyl-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-13-amine);13-methoxysulfanyl-8-(2-methoxysulfanylpyrimidin-4-yl)-4-methyl-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaene;4-methyl-8-(2-methylsulfanylpyrimidin-4-yl)-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-13-amine;hydrochloride?

bis(8-(2-aminopyrimidin-4-yl)-4-methyl-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-13-amine);13-methoxysulfanyl-8-(2-methoxysulfanylpyrimidin-4-yl)-4-methyl-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaene;4-methyl-8-(2-methylsulfanylpyrimidin-4-yl)-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-13-amine;hydrochloride has a molecular weight of 1326.97 g/mol, XLogP of 10.95, 9 rotatable bonds, 5 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for bis(8-(2-aminopyrimidin-4-yl)-4-methyl-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-13-amine);13-methoxysulfanyl-8-(2-methoxysulfanylpyrimidin-4-yl)-4-methyl-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaene;4-methyl-8-(2-methylsulfanylpyrimidin-4-yl)-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-13-amine;hydrochloride is sourced from PubChem (CID 162118668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).