12-[(4-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl-(4-methylpyrimidin-2-yl)amino]-8,8-dimethyl-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,10-tetraen-9-one;12-[(4-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl-(4-methylpyrimidin-2-yl)amino]-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,10-tetraen-9-one

C62H60N12O6S2 — CID 159465069

IUPAC12-[(4-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl-(4-methylpyrimidin-2-yl)amino]-8,8-dimethyl-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,10-tetraen-9-one;12-[(4-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl-(4-methylpyrimidin-2-yl)amino]-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,10-tetraen-9-one
SMILESCOc1ccc(CN(c2nccc(C)n2)c2nc3c(s2)CC(C)(C)C(=O)c2nn(Cc4ccc(OC)cc4)cc2-3)cc1.COc1ccc(CN(c2nccc(C)n2)c2nc3c(s2)CCC(=O)c2nn(Cc4ccc(OC)cc4)cc2-3)cc1
InChIInChI=1S/C32H32N6O3S.C30H28N6O3S/c1-20-14-15-33-30(34-20)38(18-22-8-12-24(41-5)13-9-22)31-35-27-25-19-37(17-21-6-10-23(40-4)11-7-21)36-28(25)29(39)32(2,3)16-26(27)42-31;1-19-14-15-31-29(32-19)36(17-21-6-10-23(39-3)11-7-21)30-33-28-24-18-35(16-20-4-8-22(38-2)9-5-20)34-27(24)25(37)12-13-26(28)40-30/h6-15,19H,16-18H2,1-5H3;4-11,14-15,18H,12-13,16-17H2,1-3H3
InChIKeyLVBPFIZKUOBZDV-UHFFFAOYSA-N
MW1133.37 g/mol
LogP11.91
Rot. Bonds16

About 12-[(4-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl-(4-methylpyrimidin-2-yl)amino]-8,8-dimethyl-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,10-tetraen-9-one;12-[(4-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl-(4-methylpyrimidin-2-yl)amino]-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,10-tetraen-9-one

12-[(4-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl-(4-methylpyrimidin-2-yl)amino]-8,8-dimethyl-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,10-tetraen-9-one;12-[(4-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl-(4-methylpyrimidin-2-yl)amino]-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,10-tetraen-9-one (PubChem CID 159465069) has the molecular formula C62H60N12O6S2 and a molecular weight of 1133.37 g/mol. Its IUPAC name is 12-[(4-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl-(4-methylpyrimidin-2-yl)amino]-8,8-dimethyl-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,10-tetraen-9-one;12-[(4-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl-(4-methylpyrimidin-2-yl)amino]-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,10-tetraen-9-one.

Molecular Properties

Compound Name12-[(4-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl-(4-methylpyrimidin-2-yl)amino]-8,8-dimethyl-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,10-tetraen-9-one;12-[(4-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl-(4-methylpyrimidin-2-yl)amino]-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,10-tetraen-9-one
PubChem CID159465069
Molecular FormulaC62H60N12O6S2
Molecular Weight1133.37 g/mol
Exact Mass1132.42
IUPAC Name12-[(4-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl-(4-methylpyrimidin-2-yl)amino]-8,8-dimethyl-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,10-tetraen-9-one;12-[(4-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl-(4-methylpyrimidin-2-yl)amino]-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,10-tetraen-9-one
SMILESCOc1ccc(CN(c2nccc(C)n2)c2nc3c(s2)CC(C)(C)C(=O)c2nn(Cc4ccc(OC)cc4)cc2-3)cc1.COc1ccc(CN(c2nccc(C)n2)c2nc3c(s2)CCC(=O)c2nn(Cc4ccc(OC)cc4)cc2-3)cc1
InChIInChI=1S/C32H32N6O3S.C30H28N6O3S/c1-20-14-15-33-30(34-20)38(18-22-8-12-24(41-5)13-9-22)31-35-27-25-19-37(17-21-6-10-23(40-4)11-7-21)36-28(25)29(39)32(2,3)16-26(27)42-31;1-19-14-15-31-29(32-19)36(17-21-6-10-23(39-3)11-7-21)30-33-28-24-18-35(16-20-4-8-22(38-2)9-5-20)34-27(24)25(37)12-13-26(28)40-30/h6-15,19H,16-18H2,1-5H3;4-11,14-15,18H,12-13,16-17H2,1-3H3
InChIKeyLVBPFIZKUOBZDV-UHFFFAOYSA-N
XLogP11.91
TPSA190.52 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds16
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001133.37
LogP ≤ 511.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Analyze 12-[(4-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl-(4-methylpyrimidin-2-yl)amino]-8,8-dimethyl-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,10-tetraen-9-one;12-[(4-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl-(4-methylpyrimidin-2-yl)amino]-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,10-tetraen-9-one with MolForge

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Related Compounds

12-[(4-methoxyphenyl)methyl]-4-[(4-methylpyrimidin-2-yl)amino]-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,10-tetraen-9-one
CID 86696984
2-[(4-methoxyphenyl)methyl]-8,8-dimethyl-5,6-dihydrooxepino[3,4-c]pyrazol-4-one
CID 66667493
4-[1-[(4-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]-3H-1,3-thiazol-2-one
CID 66889076
5-bromo-2-[(4-methoxyphenyl)methyl]-6,7-dihydro-5H-oxepino[2,3-c]pyrazol-4-one
CID 66667363
3-bromo-4-fluoro-1-[(4-methoxyphenyl)methyl]pyrazole
CID 118618664
4-[3-(2-methoxyethyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-N-(4-methylpyrimidin-2-yl)-1,3-thiazol-2-amine
CID 87402568
(5E)-5-[[1-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 17370411
5-[[1-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4509240
4-(1-benzyl-3-methylpyrazol-4-yl)-N-(4-methoxyphenyl)pyrimidin-2-amine
CID 10292620
methyl 5-bromo-2-[(4-methoxyphenyl)methyl]-5-methyl-4H-indazole-7-carboxylate
CID 143557460
2-[(4-methoxyphenyl)methyl]-8-(3-methoxypropyl)-6,7-dihydro-5H-pyrazolo[3,4-b]azepin-4-one
CID 66667563
2-[(4-methoxyphenyl)methyl]-4,5-dihydrobenzo[e]indazole
CID 150946226

Frequently Asked Questions

What is the IUPAC name of 12-[(4-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl-(4-methylpyrimidin-2-yl)amino]-8,8-dimethyl-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,10-tetraen-9-one;12-[(4-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl-(4-methylpyrimidin-2-yl)amino]-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,10-tetraen-9-one?
The IUPAC name of 12-[(4-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl-(4-methylpyrimidin-2-yl)amino]-8,8-dimethyl-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,10-tetraen-9-one;12-[(4-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl-(4-methylpyrimidin-2-yl)amino]-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,10-tetraen-9-one (CID 159465069) is 12-[(4-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl-(4-methylpyrimidin-2-yl)amino]-8,8-dimethyl-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,10-tetraen-9-one;12-[(4-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl-(4-methylpyrimidin-2-yl)amino]-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,10-tetraen-9-one.
What is the SMILES notation for 12-[(4-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl-(4-methylpyrimidin-2-yl)amino]-8,8-dimethyl-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,10-tetraen-9-one;12-[(4-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl-(4-methylpyrimidin-2-yl)amino]-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,10-tetraen-9-one?
The canonical SMILES for 12-[(4-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl-(4-methylpyrimidin-2-yl)amino]-8,8-dimethyl-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,10-tetraen-9-one;12-[(4-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl-(4-methylpyrimidin-2-yl)amino]-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,10-tetraen-9-one is COc1ccc(CN(c2nccc(C)n2)c2nc3c(s2)CC(C)(C)C(=O)c2nn(Cc4ccc(OC)cc4)cc2-3)cc1.COc1ccc(CN(c2nccc(C)n2)c2nc3c(s2)CCC(=O)c2nn(Cc4ccc(OC)cc4)cc2-3)cc1.
What is the InChIKey of 12-[(4-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl-(4-methylpyrimidin-2-yl)amino]-8,8-dimethyl-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,10-tetraen-9-one;12-[(4-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl-(4-methylpyrimidin-2-yl)amino]-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,10-tetraen-9-one?
The InChIKey is LVBPFIZKUOBZDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N6O3S.C30H28N6O3S/c1-20-14-15-33-30(34-20)38(18-22-8-12-24(41-5)13-9-22)31-35-27-25-19-37(17-21-6-10-23(40-4)11-7-21)36-28(25)29(39)32(2,3)16-26(27)42-31;1-19-14-15-31-29(32-19)36(17-21-6-10-23(39-3)11-7-21)30-33-28-24-18-35(16-20-4-8-22(38-2)9-5-20)34-27(24)25(37)12-13-26(28)40-30/h6-15,19H,16-18H2,1-5H3;4-11,14-15,18H,12-13,16-17H2,1-3H3.
What are the key properties of 12-[(4-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl-(4-methylpyrimidin-2-yl)amino]-8,8-dimethyl-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,10-tetraen-9-one;12-[(4-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl-(4-methylpyrimidin-2-yl)amino]-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,10-tetraen-9-one?
12-[(4-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl-(4-methylpyrimidin-2-yl)amino]-8,8-dimethyl-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,10-tetraen-9-one;12-[(4-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl-(4-methylpyrimidin-2-yl)amino]-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,10-tetraen-9-one has a molecular weight of 1133.37 g/mol, XLogP of 11.91, 16 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[(4-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl-(4-methylpyrimidin-2-yl)amino]-8,8-dimethyl-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,10-tetraen-9-one;12-[(4-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl-(4-methylpyrimidin-2-yl)amino]-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,10-tetraen-9-one is sourced from PubChem (CID 159465069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).