13-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]-2,5-dimethyl-9-propan-2-yl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one

C26H34N8O2S — CID 164834495

IUPAC13-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]-2,5-dimethyl-9-propan-2-yl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one
SMILESCOc1cc(N2CCN(C)CC2)c(C)cc1Nc1ncc2c(n1)N(C)c1sc(C)nc1C(=O)N2C(C)C
InChIInChI=1S/C26H34N8O2S/c1-15(2)34-20-14-27-26(30-23(20)32(6)25-22(24(34)35)28-17(4)37-25)29-18-12-16(3)19(13-21(18)36-7)33-10-8-31(5)9-11-33/h12-15H,8-11H2,1-7H3,(H,27,29,30)
InChIKeyBYZGUCYXDBGEAB-UHFFFAOYSA-N
MW522.68 g/mol
LogP4.19
Rot. Bonds5

About 13-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]-2,5-dimethyl-9-propan-2-yl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one

13-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]-2,5-dimethyl-9-propan-2-yl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one (PubChem CID 164834495) has the molecular formula C26H34N8O2S and a molecular weight of 522.68 g/mol. Its IUPAC name is 13-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]-2,5-dimethyl-9-propan-2-yl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one.

Molecular Properties

Compound Name13-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]-2,5-dimethyl-9-propan-2-yl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one
PubChem CID164834495
Molecular FormulaC26H34N8O2S
Molecular Weight522.68 g/mol
Exact Mass522.25
IUPAC Name13-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]-2,5-dimethyl-9-propan-2-yl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one
SMILESCOc1cc(N2CCN(C)CC2)c(C)cc1Nc1ncc2c(n1)N(C)c1sc(C)nc1C(=O)N2C(C)C
InChIInChI=1S/C26H34N8O2S/c1-15(2)34-20-14-27-26(30-23(20)32(6)25-22(24(34)35)28-17(4)37-25)29-18-12-16(3)19(13-21(18)36-7)33-10-8-31(5)9-11-33/h12-15H,8-11H2,1-7H3,(H,27,29,30)
InChIKeyBYZGUCYXDBGEAB-UHFFFAOYSA-N
XLogP4.19
TPSA89.96 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.68
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 13-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]-2,5-dimethyl-9-propan-2-yl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one with MolForge

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Related Compounds

13-[2-methoxy-4-(4-methyl-2-oxopiperazin-1-yl)anilino]-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one
CID 155721825
2,5,9-trimethyl-13-[2-methyl-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one
CID 167562852
13-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-2,5-dimethyl-9-(2,2,2-trifluoroethyl)-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one
CID 164834503
2,5,9-trimethyl-13-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one
CID 162515951
13-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-2,9-dimethyl-5-(trifluoromethyl)-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one
CID 155287641
9-ethyl-2,5-dimethyl-13-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one
CID 164834463
2-ethyl-5,9-dimethyl-13-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one
CID 167551121
13-[4-(4-hydroxypiperidin-1-yl)anilino]-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,5,9-trimethyl-13-[4-(4-methylpiperazin-1-yl)anilino]-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,5,9-trimethyl-13-[2-methyl-4-(4-prop-2-enoylpiperazin-1-yl)anilino]-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one
CID 167634657
5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 168750523
2,5-dimethyl-13-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-4-thia-2,6,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;5-ethyl-2,9-dimethyl-13-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,5,9-trimethyl-13-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperazin-1-yl]anilino]-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one
CID 167638031
1-[3-[[5-chloro-2-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-2-pyridinyl]piperidin-2-one
CID 155457111
8-chloro-3-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,11-dimethylpyrimido[5,4-b][1,4]benzodiazepin-6-one
CID 86268844

Frequently Asked Questions

What is the IUPAC name of 13-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]-2,5-dimethyl-9-propan-2-yl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one?
The IUPAC name of 13-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]-2,5-dimethyl-9-propan-2-yl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one (CID 164834495) is 13-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]-2,5-dimethyl-9-propan-2-yl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one.
What is the SMILES notation for 13-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]-2,5-dimethyl-9-propan-2-yl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one?
The canonical SMILES for 13-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]-2,5-dimethyl-9-propan-2-yl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one is COc1cc(N2CCN(C)CC2)c(C)cc1Nc1ncc2c(n1)N(C)c1sc(C)nc1C(=O)N2C(C)C.
What is the InChIKey of 13-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]-2,5-dimethyl-9-propan-2-yl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one?
The InChIKey is BYZGUCYXDBGEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N8O2S/c1-15(2)34-20-14-27-26(30-23(20)32(6)25-22(24(34)35)28-17(4)37-25)29-18-12-16(3)19(13-21(18)36-7)33-10-8-31(5)9-11-33/h12-15H,8-11H2,1-7H3,(H,27,29,30).
What are the key properties of 13-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]-2,5-dimethyl-9-propan-2-yl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one?
13-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]-2,5-dimethyl-9-propan-2-yl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one has a molecular weight of 522.68 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]-2,5-dimethyl-9-propan-2-yl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one is sourced from PubChem (CID 164834495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).