2,5,9-trimethyl-13-[4-(4-methylpiperazin-1-yl)-2-(2,2,2-trifluoroethoxy)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

C24H27F3N8O2S — CID 155721841

IUPAC2,5,9-trimethyl-13-[4-(4-methylpiperazin-1-yl)-2-(2,2,2-trifluoroethoxy)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
SMILESCc1nc2c(s1)N(C)c1nc(Nc3ccc(N4CCN(C)CC4)cc3OCC(F)(F)F)ncc1N(C)C2=O
InChIInChI=1S/C24H27F3N8O2S/c1-14-29-19-21(36)33(3)17-12-28-23(31-20(17)34(4)22(19)38-14)30-16-6-5-15(35-9-7-32(2)8-10-35)11-18(16)37-13-24(25,26)27/h5-6,11-12H,7-10,13H2,1-4H3,(H,28,30,31)
InChIKeyMQBXALOITBPBHD-UHFFFAOYSA-N
MW548.60 g/mol
LogP4.04
Rot. Bonds5

About 2,5,9-trimethyl-13-[4-(4-methylpiperazin-1-yl)-2-(2,2,2-trifluoroethoxy)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-[4-(4-methylpiperazin-1-yl)-2-(2,2,2-trifluoroethoxy)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 (PubChem CID 155721841) has the molecular formula C24H27F3N8O2S and a molecular weight of 548.60 g/mol. Its IUPAC name is 2,5,9-trimethyl-13-[4-(4-methylpiperazin-1-yl)-2-(2,2,2-trifluoroethoxy)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.

Molecular Properties

Compound Name2,5,9-trimethyl-13-[4-(4-methylpiperazin-1-yl)-2-(2,2,2-trifluoroethoxy)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
PubChem CID155721841
Molecular FormulaC24H27F3N8O2S
Molecular Weight548.60 g/mol
Exact Mass548.19
IUPAC Name2,5,9-trimethyl-13-[4-(4-methylpiperazin-1-yl)-2-(2,2,2-trifluoroethoxy)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
SMILESCc1nc2c(s1)N(C)c1nc(Nc3ccc(N4CCN(C)CC4)cc3OCC(F)(F)F)ncc1N(C)C2=O
InChIInChI=1S/C24H27F3N8O2S/c1-14-29-19-21(36)33(3)17-12-28-23(31-20(17)34(4)22(19)38-14)30-16-6-5-15(35-9-7-32(2)8-10-35)11-18(16)37-13-24(25,26)27/h5-6,11-12H,7-10,13H2,1-4H3,(H,28,30,31)
InChIKeyMQBXALOITBPBHD-UHFFFAOYSA-N
XLogP4.04
TPSA89.96 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.60
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2,5,9-trimethyl-13-[4-(4-methylpiperazin-1-yl)-2-(2,2,2-trifluoroethoxy)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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,5,9-trimethyl-13-[4-(4-methylpiperazin-1-yl)-2-(2,2,2-trifluoroethoxy)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?
The IUPAC name of 2,5,9-trimethyl-13-[4-(4-methylpiperazin-1-yl)-2-(2,2,2-trifluoroethoxy)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 155721841) is 2,5,9-trimethyl-13-[4-(4-methylpiperazin-1-yl)-2-(2,2,2-trifluoroethoxy)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.
What is the SMILES notation for 2,5,9-trimethyl-13-[4-(4-methylpiperazin-1-yl)-2-(2,2,2-trifluoroethoxy)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?
The canonical SMILES for 2,5,9-trimethyl-13-[4-(4-methylpiperazin-1-yl)-2-(2,2,2-trifluoroethoxy)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 is Cc1nc2c(s1)N(C)c1nc(Nc3ccc(N4CCN(C)CC4)cc3OCC(F)(F)F)ncc1N(C)C2=O.
What is the InChIKey of 2,5,9-trimethyl-13-[4-(4-methylpiperazin-1-yl)-2-(2,2,2-trifluoroethoxy)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?
The InChIKey is MQBXALOITBPBHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N8O2S/c1-14-29-19-21(36)33(3)17-12-28-23(31-20(17)34(4)22(19)38-14)30-16-6-5-15(35-9-7-32(2)8-10-35)11-18(16)37-13-24(25,26)27/h5-6,11-12H,7-10,13H2,1-4H3,(H,28,30,31).
What are the key properties of 2,5,9-trimethyl-13-[4-(4-methylpiperazin-1-yl)-2-(2,2,2-trifluoroethoxy)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-[4-(4-methylpiperazin-1-yl)-2-(2,2,2-trifluoroethoxy)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 has a molecular weight of 548.60 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,9-trimethyl-13-[4-(4-methylpiperazin-1-yl)-2-(2,2,2-trifluoroethoxy)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 is sourced from PubChem (CID 155721841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).