2,9-diethyl-13-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5-methyl-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]-2,9-diethyl-5-methyl-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-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]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

C77H100N26O6S3 — CID 167538497

About 2,9-diethyl-13-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5-methyl-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]-2,9-diethyl-5-methyl-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-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]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

2,9-diethyl-13-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5-methyl-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]-2,9-diethyl-5-methyl-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-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]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 (PubChem CID 167538497) has the molecular formula C77H100N26O6S3 and a molecular weight of 1582.02 g/mol. Its IUPAC name is 2,9-diethyl-13-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5-methyl-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]-2,9-diethyl-5-methyl-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-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]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.

Molecular Properties

• Compound Name: 2,9-diethyl-13-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5-methyl-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]-2,9-diethyl-5-methyl-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-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]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
• PubChem CID: 167538497
• Molecular Formula: C77H100N26O6S3
• Molecular Weight: 1582.02 g/mol
• Exact Mass: 1580.75
• IUPAC Name: 2,9-diethyl-13-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5-methyl-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]-2,9-diethyl-5-methyl-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-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]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
• SMILES: CCN1C(=O)c2nc(C)sc2N(CC)c2nc(Nc3ccc(C(=O)N4CCC(N5CCN(C)CC5)CC4)cc3OC)ncc21.CCN1C(=O)c2nc(C)sc2N(CC)c2nc(Nc3cnn(C)c3C)ncc21.COc1cc(Nc2ncc3c(n2)N(C)c2sc(C)nc2C(=O)N3C)ccc1N1CCC(N2CCN(C)CC2)CC1
• InChI: InChI=1S/C31H41N9O3S.C28H37N9O2S.C18H22N8OS/c1-6-39-24-19-32-31(35-27(24)40(7-2)30-26(29(39)42)33-20(3)44-30)34-23-9-8-21(18-25(23)43-5)28(41)38-12-10-22(11-13-38)37-16-14-36(4)15-17-37;1-18-30-24-26(38)34(3)22-17-29-28(32-25(22)35(4)27(24)40-18)31-19-6-7-21(23(16-19)39-5)37-10-8-20(9-11-37)36-14-12-33(2)13-15-36;1-6-25-13-9-19-18(22-12-8-20-24(5)10(12)3)23-15(13)26(7-2)17-14(16(25)27)21-11(4)28-17/h8-9,18-19,22H,6-7,10-17H2,1-5H3,(H,32,34,35);6-7,16-17,20H,8-15H2,1-5H3,(H,29,31,32);8-9H,6-7H2,1-5H3,(H,19,22,23)
• InChIKey: AWCWURSWUZBNTD-UHFFFAOYSA-N
• XLogP: 10.72
• TPSA: 295.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 31
• Rotatable Bonds: 16
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1582.02
LogP ≤ 5	10.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,9-diethyl-13-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5-methyl-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]-2,9-diethyl-5-methyl-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-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]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?

The IUPAC name of 2,9-diethyl-13-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5-methyl-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]-2,9-diethyl-5-methyl-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-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]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 (CID 167538497) is 2,9-diethyl-13-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5-methyl-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]-2,9-diethyl-5-methyl-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-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]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.

What is the SMILES notation for 2,9-diethyl-13-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5-methyl-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]-2,9-diethyl-5-methyl-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-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]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?

The canonical SMILES for 2,9-diethyl-13-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5-methyl-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]-2,9-diethyl-5-methyl-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-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]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 is CCN1C(=O)c2nc(C)sc2N(CC)c2nc(Nc3ccc(C(=O)N4CCC(N5CCN(C)CC5)CC4)cc3OC)ncc21.CCN1C(=O)c2nc(C)sc2N(CC)c2nc(Nc3cnn(C)c3C)ncc21.COc1cc(Nc2ncc3c(n2)N(C)c2sc(C)nc2C(=O)N3C)ccc1N1CCC(N2CCN(C)CC2)CC1.

What is the InChIKey of 2,9-diethyl-13-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5-methyl-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]-2,9-diethyl-5-methyl-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-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]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?

The InChIKey is AWCWURSWUZBNTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N9O3S.C28H37N9O2S.C18H22N8OS/c1-6-39-24-19-32-31(35-27(24)40(7-2)30-26(29(39)42)33-20(3)44-30)34-23-9-8-21(18-25(23)43-5)28(41)38-12-10-22(11-13-38)37-16-14-36(4)15-17-37;1-18-30-24-26(38)34(3)22-17-29-28(32-25(22)35(4)27(24)40-18)31-19-6-7-21(23(16-19)39-5)37-10-8-20(9-11-37)36-14-12-33(2)13-15-36;1-6-25-13-9-19-18(22-12-8-20-24(5)10(12)3)23-15(13)26(7-2)17-14(16(25)27)21-11(4)28-17/h8-9,18-19,22H,6-7,10-17H2,1-5H3,(H,32,34,35);6-7,16-17,20H,8-15H2,1-5H3,(H,29,31,32);8-9H,6-7H2,1-5H3,(H,19,22,23).

What are the key properties of 2,9-diethyl-13-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5-methyl-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]-2,9-diethyl-5-methyl-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-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]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?

2,9-diethyl-13-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5-methyl-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]-2,9-diethyl-5-methyl-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-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]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 has a molecular weight of 1582.02 g/mol, XLogP of 10.72, 16 rotatable bonds, 3 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 2,9-diethyl-13-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5-methyl-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]-2,9-diethyl-5-methyl-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-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]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 is sourced from PubChem (CID 167538497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).