2,9-dimethyl-13-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-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

C28H34F3N9OS — CID 167664716

IUPAC2,9-dimethyl-13-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-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
SMILESCc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc2c(n1)N(C)c1sc(C(F)(F)F)nc1C(=O)N2C
InChIInChI=1S/C28H34F3N9OS/c1-17-15-19(39-9-7-18(8-10-39)40-13-11-36(2)12-14-40)5-6-20(17)33-27-32-16-21-23(35-27)38(4)25-22(24(41)37(21)3)34-26(42-25)28(29,30)31/h5-6,15-16,18H,7-14H2,1-4H3,(H,32,33,35)
InChIKeySLNRLJMSHHEMPB-UHFFFAOYSA-N
MW601.70 g/mol
LogP4.58
Rot. Bonds4

About 2,9-dimethyl-13-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-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

2,9-dimethyl-13-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-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 (PubChem CID 167664716) has the molecular formula C28H34F3N9OS and a molecular weight of 601.70 g/mol. Its IUPAC name is 2,9-dimethyl-13-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-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.

Molecular Properties

Compound Name2,9-dimethyl-13-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-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
PubChem CID167664716
Molecular FormulaC28H34F3N9OS
Molecular Weight601.70 g/mol
Exact Mass601.26
IUPAC Name2,9-dimethyl-13-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-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
SMILESCc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc2c(n1)N(C)c1sc(C(F)(F)F)nc1C(=O)N2C
InChIInChI=1S/C28H34F3N9OS/c1-17-15-19(39-9-7-18(8-10-39)40-13-11-36(2)12-14-40)5-6-20(17)33-27-32-16-21-23(35-27)38(4)25-22(24(41)37(21)3)34-26(42-25)28(29,30)31/h5-6,15-16,18H,7-14H2,1-4H3,(H,32,33,35)
InChIKeySLNRLJMSHHEMPB-UHFFFAOYSA-N
XLogP4.58
TPSA83.97 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.70
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2,9-dimethyl-13-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
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
US10030016, Example 3.78
CID 52932435
US10265307, Example 31
CID 90279545
(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
(2-(Pyrimidin-2-ylamino)thiazol-4-yl)(4-(3-(trifluoromethyl)phenyl)piperazin-1-yl)methanone
CID 49670091
4-[2-(4-Fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-7-methyl-1,3-dihydropyrido[2,3-b]pyrazin-2-one
CID 71854520
N-(4-fluoro-3-methylphenyl)-2-methyl-5-(pyrimidin-5-ylamino)-1,3-thiazole-4-carboxamide
CID 11709909
N-[2-(4,4-difluoropiperidin-1-yl)-6-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-4-methylpyridin-3-yl]-4-methyl-1,3-thiazole-5-carboxamide
CID 49764014
N-[6-(dimethylamino)-5-(trifluoromethyl)pyridin-3-yl]-2-[(1R)-1-[(7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide
CID 58710405
2-[(1R)-1-[(7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4-carbonyl)amino]ethyl]-N-[5-(trifluoromethyl)pyridin-3-yl]-1,3-thiazole-5-carboxamide
CID 58710407

Frequently Asked Questions

What is the IUPAC name of 2,9-dimethyl-13-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-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?
The IUPAC name of 2,9-dimethyl-13-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-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 167664716) is 2,9-dimethyl-13-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-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.
What is the SMILES notation for 2,9-dimethyl-13-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-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?
The canonical SMILES for 2,9-dimethyl-13-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-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 is Cc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc2c(n1)N(C)c1sc(C(F)(F)F)nc1C(=O)N2C.
What is the InChIKey of 2,9-dimethyl-13-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-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?
The InChIKey is SLNRLJMSHHEMPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3N9OS/c1-17-15-19(39-9-7-18(8-10-39)40-13-11-36(2)12-14-40)5-6-20(17)33-27-32-16-21-23(35-27)38(4)25-22(24(41)37(21)3)34-26(42-25)28(29,30)31/h5-6,15-16,18H,7-14H2,1-4H3,(H,32,33,35).
What are the key properties of 2,9-dimethyl-13-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-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?
2,9-dimethyl-13-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-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 has a molecular weight of 601.70 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-dimethyl-13-[2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-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 is sourced from PubChem (CID 167664716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).