2,5-dimethyl-13-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-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-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-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;4-[[2,5-dimethyl-8-oxo-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-13-yl]amino]-3-methoxy-N-methylbenzamide;13-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-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

C87H86F12N30O8S4 — CID 167551899

About 2,5-dimethyl-13-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-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-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-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;4-[[2,5-dimethyl-8-oxo-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-13-yl]amino]-3-methoxy-N-methylbenzamide;13-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-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

2,5-dimethyl-13-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-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-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-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;4-[[2,5-dimethyl-8-oxo-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-13-yl]amino]-3-methoxy-N-methylbenzamide;13-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-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 (PubChem CID 167551899) has the molecular formula C87H86F12N30O8S4 and a molecular weight of 2036.09 g/mol. Its IUPAC name is 2,5-dimethyl-13-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-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-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-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;4-[[2,5-dimethyl-8-oxo-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-13-yl]amino]-3-methoxy-N-methylbenzamide;13-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-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.

Molecular Properties

• Compound Name: 2,5-dimethyl-13-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-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-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-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;4-[[2,5-dimethyl-8-oxo-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-13-yl]amino]-3-methoxy-N-methylbenzamide;13-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-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
• PubChem CID: 167551899
• Molecular Formula: C87H86F12N30O8S4
• Molecular Weight: 2036.09 g/mol
• Exact Mass: 2034.59
• IUPAC Name: 2,5-dimethyl-13-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-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-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-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;4-[[2,5-dimethyl-8-oxo-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-13-yl]amino]-3-methoxy-N-methylbenzamide;13-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-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
• SMILES: CNC(=O)c1ccc(Nc2ncc3c(n2)N(C)c2sc(C)nc2C(=O)N3CC(F)(F)F)c(OC)c1.COc1cc2c(cc1Nc1ncc3c(n1)N(C)c1sc(C)nc1C(=O)N3CC(F)(F)F)CN(C)CC2.Cc1nc2c(s1)N(C)c1nc(Nc3ccc(N4CCN(C)CC4)cn3)ncc1N(CC(F)(F)F)C2=O.Cc1nc2c(s1)N(C)c1nc(Nc3ccc4c(c3)CCC(=O)N4)ncc1N(CC(F)(F)F)C2=O
• InChI: InChI=1S/C23H24F3N7O2S.C22H24F3N9OS.C21H20F3N7O3S.C21H18F3N7O2S/c1-12-28-18-20(34)33(11-23(24,25)26)16-9-27-22(30-19(16)32(3)21(18)36-12)29-15-7-14-10-31(2)6-5-13(14)8-17(15)35-4;1-13-28-17-19(35)34(12-22(23,24)25)15-11-27-21(30-18(15)32(3)20(17)36-13)29-16-5-4-14(10-26-16)33-8-6-31(2)7-9-33;1-10-27-15-18(33)31(9-21(22,23)24)13-8-26-20(29-16(13)30(3)19(15)35-10)28-12-6-5-11(17(32)25-2)7-14(12)34-4;1-10-26-16-18(33)31(9-21(22,23)24)14-8-25-20(29-17(14)30(2)19(16)34-10)27-12-4-5-13-11(7-12)3-6-15(32)28-13/h7-9H,5-6,10-11H2,1-4H3,(H,27,29,30);4-5,10-11H,6-9,12H2,1-3H3,(H,26,27,29,30);5-8H,9H2,1-4H3,(H,25,32)(H,26,28,29);4-5,7-8H,3,6,9H2,1-2H3,(H,28,32)(H,25,27,29)
• InChIKey: CNAJTDWYNMTDJG-UHFFFAOYSA-N
• XLogP: 15.50
• TPSA: 396.27 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 36
• Rotatable Bonds: 16
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2036.09
LogP ≤ 5	15.50
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	36

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-13-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-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-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-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;4-[[2,5-dimethyl-8-oxo-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-13-yl]amino]-3-methoxy-N-methylbenzamide;13-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-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?

The IUPAC name of 2,5-dimethyl-13-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-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-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-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;4-[[2,5-dimethyl-8-oxo-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-13-yl]amino]-3-methoxy-N-methylbenzamide;13-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-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 167551899) is 2,5-dimethyl-13-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-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-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-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;4-[[2,5-dimethyl-8-oxo-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-13-yl]amino]-3-methoxy-N-methylbenzamide;13-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-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.

What is the SMILES notation for 2,5-dimethyl-13-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-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-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-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;4-[[2,5-dimethyl-8-oxo-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-13-yl]amino]-3-methoxy-N-methylbenzamide;13-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-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?

The canonical SMILES for 2,5-dimethyl-13-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-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-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-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;4-[[2,5-dimethyl-8-oxo-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-13-yl]amino]-3-methoxy-N-methylbenzamide;13-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-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 is CNC(=O)c1ccc(Nc2ncc3c(n2)N(C)c2sc(C)nc2C(=O)N3CC(F)(F)F)c(OC)c1.COc1cc2c(cc1Nc1ncc3c(n1)N(C)c1sc(C)nc1C(=O)N3CC(F)(F)F)CN(C)CC2.Cc1nc2c(s1)N(C)c1nc(Nc3ccc(N4CCN(C)CC4)cn3)ncc1N(CC(F)(F)F)C2=O.Cc1nc2c(s1)N(C)c1nc(Nc3ccc4c(c3)CCC(=O)N4)ncc1N(CC(F)(F)F)C2=O.

What is the InChIKey of 2,5-dimethyl-13-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-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-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-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;4-[[2,5-dimethyl-8-oxo-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-13-yl]amino]-3-methoxy-N-methylbenzamide;13-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-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?

The InChIKey is CNAJTDWYNMTDJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N7O2S.C22H24F3N9OS.C21H20F3N7O3S.C21H18F3N7O2S/c1-12-28-18-20(34)33(11-23(24,25)26)16-9-27-22(30-19(16)32(3)21(18)36-12)29-15-7-14-10-31(2)6-5-13(14)8-17(15)35-4;1-13-28-17-19(35)34(12-22(23,24)25)15-11-27-21(30-18(15)32(3)20(17)36-13)29-16-5-4-14(10-26-16)33-8-6-31(2)7-9-33;1-10-27-15-18(33)31(9-21(22,23)24)13-8-26-20(29-16(13)30(3)19(15)35-10)28-12-6-5-11(17(32)25-2)7-14(12)34-4;1-10-26-16-18(33)31(9-21(22,23)24)14-8-25-20(29-17(14)30(2)19(16)34-10)27-12-4-5-13-11(7-12)3-6-15(32)28-13/h7-9H,5-6,10-11H2,1-4H3,(H,27,29,30);4-5,10-11H,6-9,12H2,1-3H3,(H,26,27,29,30);5-8H,9H2,1-4H3,(H,25,32)(H,26,28,29);4-5,7-8H,3,6,9H2,1-2H3,(H,28,32)(H,25,27,29).

What are the key properties of 2,5-dimethyl-13-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-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-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-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;4-[[2,5-dimethyl-8-oxo-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-13-yl]amino]-3-methoxy-N-methylbenzamide;13-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-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?

2,5-dimethyl-13-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-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-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-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;4-[[2,5-dimethyl-8-oxo-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-13-yl]amino]-3-methoxy-N-methylbenzamide;13-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-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 has a molecular weight of 2036.09 g/mol, XLogP of 15.50, 16 rotatable bonds, 6 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-dimethyl-13-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-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-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-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;4-[[2,5-dimethyl-8-oxo-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-13-yl]amino]-3-methoxy-N-methylbenzamide;13-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-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 is sourced from PubChem (CID 167551899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).