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

C82H98N34O7S4 — CID 167563286

About 13-[(1,5-dimethylpyrazol-4-yl)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;13-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-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;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-[(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

13-[(1,5-dimethylpyrazol-4-yl)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;13-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-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;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-[(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 (PubChem CID 167563286) has the molecular formula C82H98N34O7S4 and a molecular weight of 1800.18 g/mol. Its IUPAC name is 13-[(1,5-dimethylpyrazol-4-yl)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;13-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-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;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-[(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.

Molecular Properties

• Compound Name: 13-[(1,5-dimethylpyrazol-4-yl)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;13-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-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;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-[(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
• PubChem CID: 167563286
• Molecular Formula: C82H98N34O7S4
• Molecular Weight: 1800.18 g/mol
• Exact Mass: 1798.72
• IUPAC Name: 13-[(1,5-dimethylpyrazol-4-yl)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;13-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-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;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-[(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
• SMILES: COc1cc(C(=O)N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc2c(n1)N(C)c1sc(C)nc1C(=O)N2C.COc1cc(N2CCN(C)CC2)cnc1Nc1ncc2c(n1)N(C)c1sc(C)nc1C(=O)N2C.Cc1nc2c(s1)N(C)c1nc(Nc3cnn(C)c3)ncc1N(C)C2=O.Cc1nc2c(s1)N(C)c1nc(Nc3cnn(C)c3C)ncc1N(C)C2=O
• InChI: InChI=1S/C29H37N9O3S.C22H27N9O2S.C16H18N8OS.C15H16N8OS/c1-18-31-24-27(40)35(3)22-17-30-29(33-25(22)36(4)28(24)42-18)32-21-7-6-19(16-23(21)41-5)26(39)38-10-8-20(9-11-38)37-14-12-34(2)13-15-37;1-13-25-17-20(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;1-8-10(6-18-24(8)5)20-16-17-7-11-13(21-16)23(4)15-12(14(25)22(11)3)19-9(2)26-15;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/h6-7,16-17,20H,8-15H2,1-5H3,(H,30,32,33);10-12H,6-9H2,1-5H3,(H,23,24,26,27);6-7H,1-5H3,(H,17,20,21);5-7H,1-4H3,(H,16,19,20)
• InChIKey: DYESKYMWNHJXIH-UHFFFAOYSA-N
• XLogP: 10.16
• TPSA: 397.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 40
• Rotatable Bonds: 13
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1800.18
LogP ≤ 5	10.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	40

Frequently Asked Questions

What is the IUPAC name of 13-[(1,5-dimethylpyrazol-4-yl)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;13-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-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;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-[(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?

The IUPAC name of 13-[(1,5-dimethylpyrazol-4-yl)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;13-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-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;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-[(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 (CID 167563286) is 13-[(1,5-dimethylpyrazol-4-yl)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;13-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-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;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-[(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.

What is the SMILES notation for 13-[(1,5-dimethylpyrazol-4-yl)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;13-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-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;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-[(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?

The canonical SMILES for 13-[(1,5-dimethylpyrazol-4-yl)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;13-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-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;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-[(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 is COc1cc(C(=O)N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc2c(n1)N(C)c1sc(C)nc1C(=O)N2C.COc1cc(N2CCN(C)CC2)cnc1Nc1ncc2c(n1)N(C)c1sc(C)nc1C(=O)N2C.Cc1nc2c(s1)N(C)c1nc(Nc3cnn(C)c3)ncc1N(C)C2=O.Cc1nc2c(s1)N(C)c1nc(Nc3cnn(C)c3C)ncc1N(C)C2=O.

What is the InChIKey of 13-[(1,5-dimethylpyrazol-4-yl)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;13-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-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;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-[(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?

The InChIKey is DYESKYMWNHJXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N9O3S.C22H27N9O2S.C16H18N8OS.C15H16N8OS/c1-18-31-24-27(40)35(3)22-17-30-29(33-25(22)36(4)28(24)42-18)32-21-7-6-19(16-23(21)41-5)26(39)38-10-8-20(9-11-38)37-14-12-34(2)13-15-37;1-13-25-17-20(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;1-8-10(6-18-24(8)5)20-16-17-7-11-13(21-16)23(4)15-12(14(25)22(11)3)19-9(2)26-15;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/h6-7,16-17,20H,8-15H2,1-5H3,(H,30,32,33);10-12H,6-9H2,1-5H3,(H,23,24,26,27);6-7H,1-5H3,(H,17,20,21);5-7H,1-4H3,(H,16,19,20).

What are the key properties of 13-[(1,5-dimethylpyrazol-4-yl)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;13-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-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;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-[(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?

13-[(1,5-dimethylpyrazol-4-yl)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;13-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-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;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-[(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 has a molecular weight of 1800.18 g/mol, XLogP of 10.16, 13 rotatable bonds, 4 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 13-[(1,5-dimethylpyrazol-4-yl)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;13-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-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;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-[(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 is sourced from PubChem (CID 167563286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).