2,5-dimethyl-13-[2-methyl-4-(4-prop-2-enoylpiperazin-1-yl)anilino]-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

C26H27F3N8O2S — CID 167596543

IUPAC2,5-dimethyl-13-[2-methyl-4-(4-prop-2-enoylpiperazin-1-yl)anilino]-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
SMILESC=CC(=O)N1CCN(c2ccc(Nc3ncc4c(n3)N(C)c3sc(C)nc3C(=O)N4CC(F)(F)F)c(C)c2)CC1
InChIInChI=1S/C26H27F3N8O2S/c1-5-20(38)36-10-8-35(9-11-36)17-6-7-18(15(2)12-17)32-25-30-13-19-22(33-25)34(4)24-21(31-16(3)40-24)23(39)37(19)14-26(27,28)29/h5-7,12-13H,1,8-11,14H2,2-4H3,(H,30,32,33)
InChIKeyHAOZOKWXANZPIL-UHFFFAOYSA-N
MW572.62 g/mol
LogP4.42
Rot. Bonds5

About 2,5-dimethyl-13-[2-methyl-4-(4-prop-2-enoylpiperazin-1-yl)anilino]-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

2,5-dimethyl-13-[2-methyl-4-(4-prop-2-enoylpiperazin-1-yl)anilino]-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 (PubChem CID 167596543) has the molecular formula C26H27F3N8O2S and a molecular weight of 572.62 g/mol. Its IUPAC name is 2,5-dimethyl-13-[2-methyl-4-(4-prop-2-enoylpiperazin-1-yl)anilino]-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.

Molecular Properties

Compound Name2,5-dimethyl-13-[2-methyl-4-(4-prop-2-enoylpiperazin-1-yl)anilino]-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
PubChem CID167596543
Molecular FormulaC26H27F3N8O2S
Molecular Weight572.62 g/mol
Exact Mass572.19
IUPAC Name2,5-dimethyl-13-[2-methyl-4-(4-prop-2-enoylpiperazin-1-yl)anilino]-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
SMILESC=CC(=O)N1CCN(c2ccc(Nc3ncc4c(n3)N(C)c3sc(C)nc3C(=O)N4CC(F)(F)F)c(C)c2)CC1
InChIInChI=1S/C26H27F3N8O2S/c1-5-20(38)36-10-8-35(9-11-36)17-6-7-18(15(2)12-17)32-25-30-13-19-22(33-25)34(4)24-21(31-16(3)40-24)23(39)37(19)14-26(27,28)29/h5-7,12-13H,1,8-11,14H2,2-4H3,(H,30,32,33)
InChIKeyHAOZOKWXANZPIL-UHFFFAOYSA-N
XLogP4.42
TPSA97.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.62
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2,5-dimethyl-13-[2-methyl-4-(4-prop-2-enoylpiperazin-1-yl)anilino]-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 with MolForge

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Related Compounds

2,5,9-trimethyl-13-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)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 155287529
N-methyl-4-[(2,5,9-trimethyl-8-oxo-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-13-yl)amino]benzamide
CID 155721827
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
4-[4-(4-Methylpiperazin-1-yl)anilino]-2-[3-[[5-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]-1,3-thiazole-5-carboxamide
CID 155528057
US8759366, 4-{[5-(3-methyl-5-{[4-(trifluoromethyl)pyrimidin-2-yl]amino}phenyl)-1,3-thiazol-2-yl]carbonyl}piperazin-2-one
CID 67429568
US10265307, Example 31
CID 90279545
5-Fluoro-N-{4-methyl-5-[4-(3-methylphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-YL}pyridin-2-amine
CID 53199945
5-Fluoro-N-{4-methyl-5-[4-(2-methylphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-YL}pyridin-2-amine
CID 53200100
(4-Methyl-1,3-thiazol-5-yl)-[2-[3-(trifluoromethyl)anilino]-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]methanone
CID 134806509
US20250090540, Example I-241
CID 167512386
US20250090540, Example I-492
CID 176510179
5-(4-Methyl-5-((3-fluoro-4-(piperazin-1-yl)phenyl)carbamoyl)thiazol-2-yl)-4-(trifluoromethyl)pyrimidin-2-amine
CID 175672992

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-13-[2-methyl-4-(4-prop-2-enoylpiperazin-1-yl)anilino]-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?
The IUPAC name of 2,5-dimethyl-13-[2-methyl-4-(4-prop-2-enoylpiperazin-1-yl)anilino]-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 167596543) is 2,5-dimethyl-13-[2-methyl-4-(4-prop-2-enoylpiperazin-1-yl)anilino]-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.
What is the SMILES notation for 2,5-dimethyl-13-[2-methyl-4-(4-prop-2-enoylpiperazin-1-yl)anilino]-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?
The canonical SMILES for 2,5-dimethyl-13-[2-methyl-4-(4-prop-2-enoylpiperazin-1-yl)anilino]-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 is C=CC(=O)N1CCN(c2ccc(Nc3ncc4c(n3)N(C)c3sc(C)nc3C(=O)N4CC(F)(F)F)c(C)c2)CC1.
What is the InChIKey of 2,5-dimethyl-13-[2-methyl-4-(4-prop-2-enoylpiperazin-1-yl)anilino]-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?
The InChIKey is HAOZOKWXANZPIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N8O2S/c1-5-20(38)36-10-8-35(9-11-36)17-6-7-18(15(2)12-17)32-25-30-13-19-22(33-25)34(4)24-21(31-16(3)40-24)23(39)37(19)14-26(27,28)29/h5-7,12-13H,1,8-11,14H2,2-4H3,(H,30,32,33).
What are the key properties of 2,5-dimethyl-13-[2-methyl-4-(4-prop-2-enoylpiperazin-1-yl)anilino]-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?
2,5-dimethyl-13-[2-methyl-4-(4-prop-2-enoylpiperazin-1-yl)anilino]-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 has a molecular weight of 572.62 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-13-[2-methyl-4-(4-prop-2-enoylpiperazin-1-yl)anilino]-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 is sourced from PubChem (CID 167596543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).