2,5-dimethyl-13-[4-(4-methylpiperazin-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

C23H25F3N8OS — CID 164834506

IUPAC2,5-dimethyl-13-[4-(4-methylpiperazin-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
SMILESCc1nc2c(s1)N(C)c1nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc1N(CC(F)(F)F)C2=O
InChIInChI=1S/C23H25F3N8OS/c1-14-28-18-20(35)34(13-23(24,25)26)17-12-27-22(30-19(17)32(3)21(18)36-14)29-15-4-6-16(7-5-15)33-10-8-31(2)9-11-33/h4-7,12H,8-11,13H2,1-3H3,(H,27,29,30)
InChIKeyMBKHZTSZCCLRSH-UHFFFAOYSA-N
MW518.57 g/mol
LogP4.03
Rot. Bonds4

About 2,5-dimethyl-13-[4-(4-methylpiperazin-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-[4-(4-methylpiperazin-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 164834506) has the molecular formula C23H25F3N8OS and a molecular weight of 518.57 g/mol. Its IUPAC name is 2,5-dimethyl-13-[4-(4-methylpiperazin-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-[4-(4-methylpiperazin-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 CID164834506
Molecular FormulaC23H25F3N8OS
Molecular Weight518.57 g/mol
Exact Mass518.18
IUPAC Name2,5-dimethyl-13-[4-(4-methylpiperazin-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
SMILESCc1nc2c(s1)N(C)c1nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc1N(CC(F)(F)F)C2=O
InChIInChI=1S/C23H25F3N8OS/c1-14-28-18-20(35)34(13-23(24,25)26)17-12-27-22(30-19(17)32(3)21(18)36-14)29-15-4-6-16(7-5-15)33-10-8-31(2)9-11-33/h4-7,12H,8-11,13H2,1-3H3,(H,27,29,30)
InChIKeyMBKHZTSZCCLRSH-UHFFFAOYSA-N
XLogP4.03
TPSA80.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.57
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2,5-dimethyl-13-[4-(4-methylpiperazin-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

1-(4-(4-(4-(2,4-Dimethylthiazol-5-yl)pyrimidin-2-ylamino)phenyl)piperazin-1-yl)ethanone
CID 10024433
1-(4-(4-(4-(4-Methyl-2-(methylamino)thiazol-5-yl)pyrimidin-2-ylamino)phenyl)piperazin-1-yl)ethanone
CID 10320107
N-(5-fluoro-2-pyridinyl)-2-methyl-5-(pyrimidin-5-ylamino)-1,3-thiazole-4-carboxamide
CID 11515445
2-methyl-N-(6-methyl-2-pyridinyl)-5-(pyridin-3-ylamino)-1,3-thiazole-4-carboxamide
CID 11558879
2-methyl-N-(2-methyl-4-pyridinyl)-5-(pyrimidin-5-ylamino)-1,3-thiazole-4-carboxamide
CID 11595030
N-(5-fluoro-2-pyridinyl)-2-methyl-5-(pyridin-3-ylamino)-1,3-thiazole-4-carboxamide
CID 11667061
1-(4-(4-(4-(2-Amino-4-methylthiazol-5-yl)pyrimidin-2-ylamino)phenyl)piperazin-1-yl)ethanone
CID 46830768
N-(2-aminophenyl)-2-[[6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
CID 73670368
1-[4-[6-[[4-[4-Methyl-2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone
CID 126535633
1-[4-[6-[[4-[2-[Cyclopentyl(methyl)amino]-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone
CID 126559195
1-[4-[6-[[4-[2-(Cyclopentylamino)-4-(trifluoromethyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]pyridin-3-yl]piperazin-1-yl]ethanone
CID 135286368
1-[4-[6-[[4-[2-(Cyclopentylamino)-4-methyl-1,3-thiazol-5-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone
CID 135286391

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-13-[4-(4-methylpiperazin-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-[4-(4-methylpiperazin-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 164834506) is 2,5-dimethyl-13-[4-(4-methylpiperazin-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-[4-(4-methylpiperazin-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-[4-(4-methylpiperazin-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 Cc1nc2c(s1)N(C)c1nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc1N(CC(F)(F)F)C2=O.
What is the InChIKey of 2,5-dimethyl-13-[4-(4-methylpiperazin-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 MBKHZTSZCCLRSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N8OS/c1-14-28-18-20(35)34(13-23(24,25)26)17-12-27-22(30-19(17)32(3)21(18)36-14)29-15-4-6-16(7-5-15)33-10-8-31(2)9-11-33/h4-7,12H,8-11,13H2,1-3H3,(H,27,29,30).
What are the key properties of 2,5-dimethyl-13-[4-(4-methylpiperazin-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-[4-(4-methylpiperazin-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 518.57 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-13-[4-(4-methylpiperazin-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 164834506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).