2,5-dimethyl-13-[(1-methylpyrazol-4-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;13-[(1,5-dimethylpyrazol-4-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;13-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-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;13-[[3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]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

C86H94F12N34O7S4 — CID 167618785

About 2,5-dimethyl-13-[(1-methylpyrazol-4-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;13-[(1,5-dimethylpyrazol-4-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;13-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-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;13-[[3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]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-[(1-methylpyrazol-4-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;13-[(1,5-dimethylpyrazol-4-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;13-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-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;13-[[3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]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 167618785) has the molecular formula C86H94F12N34O7S4 and a molecular weight of 2072.17 g/mol. Its IUPAC name is 2,5-dimethyl-13-[(1-methylpyrazol-4-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;13-[(1,5-dimethylpyrazol-4-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;13-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-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;13-[[3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]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-[(1-methylpyrazol-4-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;13-[(1,5-dimethylpyrazol-4-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;13-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-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;13-[[3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]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: 167618785
• Molecular Formula: C86H94F12N34O7S4
• Molecular Weight: 2072.17 g/mol
• Exact Mass: 2070.67
• IUPAC Name: 2,5-dimethyl-13-[(1-methylpyrazol-4-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;13-[(1,5-dimethylpyrazol-4-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;13-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-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;13-[[3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]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: COc1cc(C(=O)N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc2c(n1)N(C)c1sc(C)nc1C(=O)N2CC(F)(F)F.COc1cc(N2CCN(C)CC2)cnc1Nc1ncc2c(n1)N(C)c1sc(C)nc1C(=O)N2CC(F)(F)F.Cc1nc2c(s1)N(C)c1nc(Nc3cnn(C)c3)ncc1N(CC(F)(F)F)C2=O.Cc1nc2c(s1)N(C)c1nc(Nc3cnn(C)c3C)ncc1N(CC(F)(F)F)C2=O
• InChI: InChI=1S/C30H36F3N9O3S.C23H26F3N9O2S.C17H17F3N8OS.C16H15F3N8OS/c1-18-35-24-27(44)42(17-30(31,32)33)22-16-34-29(37-25(22)39(3)28(24)46-18)36-21-6-5-19(15-23(21)45-4)26(43)41-9-7-20(8-10-41)40-13-11-38(2)12-14-40;1-13-29-17-20(36)35(12-23(24,25)26)15-11-28-22(31-19(15)33(3)21(17)38-13)30-18-16(37-4)9-14(10-27-18)34-7-5-32(2)6-8-34;1-8-10(5-22-27(8)4)24-16-21-6-11-13(25-16)26(3)15-12(23-9(2)30-15)14(29)28(11)7-17(18,19)20;1-8-22-11-13(28)27(7-16(17,18)19)10-5-20-15(23-9-4-21-25(2)6-9)24-12(10)26(3)14(11)29-8/h5-6,15-16,20H,7-14,17H2,1-4H3,(H,34,36,37);9-11H,5-8,12H2,1-4H3,(H,27,28,30,31);5-6H,7H2,1-4H3,(H,21,24,25);4-6H,7H2,1-3H3,(H,20,23,24)
• InChIKey: MDEAOBKQAVSLCU-UHFFFAOYSA-N
• XLogP: 13.89
• TPSA: 397.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 40
• Rotatable Bonds: 17
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2072.17
LogP ≤ 5	13.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	40

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-13-[(1-methylpyrazol-4-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;13-[(1,5-dimethylpyrazol-4-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;13-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-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;13-[[3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]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-[(1-methylpyrazol-4-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;13-[(1,5-dimethylpyrazol-4-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;13-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-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;13-[[3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]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 167618785) is 2,5-dimethyl-13-[(1-methylpyrazol-4-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;13-[(1,5-dimethylpyrazol-4-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;13-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-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;13-[[3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]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-[(1-methylpyrazol-4-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;13-[(1,5-dimethylpyrazol-4-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;13-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-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;13-[[3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]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-[(1-methylpyrazol-4-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;13-[(1,5-dimethylpyrazol-4-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;13-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-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;13-[[3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]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 COc1cc(C(=O)N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc2c(n1)N(C)c1sc(C)nc1C(=O)N2CC(F)(F)F.COc1cc(N2CCN(C)CC2)cnc1Nc1ncc2c(n1)N(C)c1sc(C)nc1C(=O)N2CC(F)(F)F.Cc1nc2c(s1)N(C)c1nc(Nc3cnn(C)c3)ncc1N(CC(F)(F)F)C2=O.Cc1nc2c(s1)N(C)c1nc(Nc3cnn(C)c3C)ncc1N(CC(F)(F)F)C2=O.

What is the InChIKey of 2,5-dimethyl-13-[(1-methylpyrazol-4-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;13-[(1,5-dimethylpyrazol-4-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;13-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-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;13-[[3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]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 MDEAOBKQAVSLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F3N9O3S.C23H26F3N9O2S.C17H17F3N8OS.C16H15F3N8OS/c1-18-35-24-27(44)42(17-30(31,32)33)22-16-34-29(37-25(22)39(3)28(24)46-18)36-21-6-5-19(15-23(21)45-4)26(43)41-9-7-20(8-10-41)40-13-11-38(2)12-14-40;1-13-29-17-20(36)35(12-23(24,25)26)15-11-28-22(31-19(15)33(3)21(17)38-13)30-18-16(37-4)9-14(10-27-18)34-7-5-32(2)6-8-34;1-8-10(5-22-27(8)4)24-16-21-6-11-13(25-16)26(3)15-12(23-9(2)30-15)14(29)28(11)7-17(18,19)20;1-8-22-11-13(28)27(7-16(17,18)19)10-5-20-15(23-9-4-21-25(2)6-9)24-12(10)26(3)14(11)29-8/h5-6,15-16,20H,7-14,17H2,1-4H3,(H,34,36,37);9-11H,5-8,12H2,1-4H3,(H,27,28,30,31);5-6H,7H2,1-4H3,(H,21,24,25);4-6H,7H2,1-3H3,(H,20,23,24).

What are the key properties of 2,5-dimethyl-13-[(1-methylpyrazol-4-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;13-[(1,5-dimethylpyrazol-4-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;13-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-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;13-[[3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]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-[(1-methylpyrazol-4-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;13-[(1,5-dimethylpyrazol-4-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;13-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-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;13-[[3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]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 2072.17 g/mol, XLogP of 13.89, 17 rotatable bonds, 4 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-dimethyl-13-[(1-methylpyrazol-4-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;13-[(1,5-dimethylpyrazol-4-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;13-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-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;13-[[3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]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 167618785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).