13-[[3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,5,9-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;2,5,9-trimethyl-13-[(1-methylpyrazol-4-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;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

C78H87N33O6S4 — CID 167629512

About 13-[[3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,5,9-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;2,5,9-trimethyl-13-[(1-methylpyrazol-4-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;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

13-[[3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,5,9-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;2,5,9-trimethyl-13-[(1-methylpyrazol-4-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;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 (PubChem CID 167629512) has the molecular formula C78H87N33O6S4 and a molecular weight of 1711.05 g/mol. Its IUPAC name is 13-[[3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,5,9-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;2,5,9-trimethyl-13-[(1-methylpyrazol-4-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;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.

Molecular Properties

• Compound Name: 13-[[3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,5,9-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;2,5,9-trimethyl-13-[(1-methylpyrazol-4-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;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
• PubChem CID: 167629512
• Molecular Formula: C78H87N33O6S4
• Molecular Weight: 1711.05 g/mol
• Exact Mass: 1709.64
• IUPAC Name: 13-[[3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,5,9-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;2,5,9-trimethyl-13-[(1-methylpyrazol-4-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;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
• SMILES: COc1cc(N2CCN(C)CC2)cnc1Nc1ncc2c(n1)N(C)c1sc(C)nc1C(=O)N2C.Cc1nc2c(s1)N(C)c1nc(Nc3ccc(N4CCN(C)CC4)cn3)ncc1N(C)C2=O.Cc1nc2c(s1)N(C)c1nc(Nc3ccc4c(c3)CCC(=O)N4)ncc1N(C)C2=O.Cc1nc2c(s1)N(C)c1nc(Nc3cnn(C)c3)ncc1N(C)C2=O
• InChI: InChI=1S/C22H27N9O2S.C21H25N9OS.C20H19N7O2S.C15H16N8OS/c1-13-25-17-20(32)29(3)15-12-24-22(27-19(15)30(4)21(17)34-13)26-18-16(33-5)10-14(11-23-18)31-8-6-28(2)7-9-31;1-13-24-17-19(31)28(3)15-12-23-21(26-18(15)29(4)20(17)32-13)25-16-6-5-14(11-22-16)30-9-7-27(2)8-10-30;1-10-22-16-18(29)26(2)14-9-21-20(25-17(14)27(3)19(16)30-10)23-12-5-6-13-11(8-12)4-7-15(28)24-13;1-8-18-11-13(24)22(3)10-6-16-15(19-9-5-17-21(2)7-9)20-12(10)23(4)14(11)25-8/h10-12H,6-9H2,1-5H3,(H,23,24,26,27);5-6,11-12H,7-10H2,1-4H3,(H,22,23,25,26);5-6,8-9H,4,7H2,1-3H3,(H,24,28)(H,21,23,25);5-7H,1-4H3,(H,16,19,20)
• InChIKey: NPAFOFVNWJVVDX-UHFFFAOYSA-N
• XLogP: 10.29
• TPSA: 391.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 38
• Rotatable Bonds: 11
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1711.05
LogP ≤ 5	10.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	38

Frequently Asked Questions

What is the IUPAC name of 13-[[3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,5,9-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;2,5,9-trimethyl-13-[(1-methylpyrazol-4-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;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?

The IUPAC name of 13-[[3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,5,9-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;2,5,9-trimethyl-13-[(1-methylpyrazol-4-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;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 167629512) is 13-[[3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,5,9-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;2,5,9-trimethyl-13-[(1-methylpyrazol-4-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;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.

What is the SMILES notation for 13-[[3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,5,9-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;2,5,9-trimethyl-13-[(1-methylpyrazol-4-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;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?

The canonical SMILES for 13-[[3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,5,9-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;2,5,9-trimethyl-13-[(1-methylpyrazol-4-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;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 is COc1cc(N2CCN(C)CC2)cnc1Nc1ncc2c(n1)N(C)c1sc(C)nc1C(=O)N2C.Cc1nc2c(s1)N(C)c1nc(Nc3ccc(N4CCN(C)CC4)cn3)ncc1N(C)C2=O.Cc1nc2c(s1)N(C)c1nc(Nc3ccc4c(c3)CCC(=O)N4)ncc1N(C)C2=O.Cc1nc2c(s1)N(C)c1nc(Nc3cnn(C)c3)ncc1N(C)C2=O.

What is the InChIKey of 13-[[3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,5,9-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;2,5,9-trimethyl-13-[(1-methylpyrazol-4-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;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?

The InChIKey is NPAFOFVNWJVVDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N9O2S.C21H25N9OS.C20H19N7O2S.C15H16N8OS/c1-13-25-17-20(32)29(3)15-12-24-22(27-19(15)30(4)21(17)34-13)26-18-16(33-5)10-14(11-23-18)31-8-6-28(2)7-9-31;1-13-24-17-19(31)28(3)15-12-23-21(26-18(15)29(4)20(17)32-13)25-16-6-5-14(11-22-16)30-9-7-27(2)8-10-30;1-10-22-16-18(29)26(2)14-9-21-20(25-17(14)27(3)19(16)30-10)23-12-5-6-13-11(8-12)4-7-15(28)24-13;1-8-18-11-13(24)22(3)10-6-16-15(19-9-5-17-21(2)7-9)20-12(10)23(4)14(11)25-8/h10-12H,6-9H2,1-5H3,(H,23,24,26,27);5-6,11-12H,7-10H2,1-4H3,(H,22,23,25,26);5-6,8-9H,4,7H2,1-3H3,(H,24,28)(H,21,23,25);5-7H,1-4H3,(H,16,19,20).

What are the key properties of 13-[[3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,5,9-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;2,5,9-trimethyl-13-[(1-methylpyrazol-4-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;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?

13-[[3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,5,9-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;2,5,9-trimethyl-13-[(1-methylpyrazol-4-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;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 has a molecular weight of 1711.05 g/mol, XLogP of 10.29, 11 rotatable bonds, 5 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 13-[[3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,5,9-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;2,5,9-trimethyl-13-[(1-methylpyrazol-4-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;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 is sourced from PubChem (CID 167629512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).