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;2,9-diethyl-5-methyl-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]-2,9-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

C66H83N25O5S3 — CID 167549444

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;2,9-diethyl-5-methyl-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]-2,9-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

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;2,9-diethyl-5-methyl-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]-2,9-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 (PubChem CID 167549444) has the molecular formula C66H83N25O5S3 and a molecular weight of 1402.76 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;2,9-diethyl-5-methyl-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]-2,9-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.

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;2,9-diethyl-5-methyl-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]-2,9-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
• PubChem CID: 167549444
• Molecular Formula: C66H83N25O5S3
• Molecular Weight: 1402.76 g/mol
• Exact Mass: 1401.62
• 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;2,9-diethyl-5-methyl-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]-2,9-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
• 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)c3)ncc21.CCN1C(=O)c2nc(C)sc2N(CC)c2nc(Nc3cnn(C)c3C)ncc21
• InChI: InChI=1S/C31H41N9O3S.C18H22N8OS.C17H20N8OS/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;1-6-25-13-9-19-18(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;1-5-24-12-8-18-17(21-11-7-19-23(4)9-11)22-14(12)25(6-2)16-13(15(24)26)20-10(3)27-16/h8-9,18-19,22H,6-7,10-17H2,1-5H3,(H,32,34,35);8-9H,6-7H2,1-5H3,(H,19,22,23);7-9H,5-6H2,1-4H3,(H,18,21,22)
• InChIKey: CFHYZCFYZGWKGZ-UHFFFAOYSA-N
• XLogP: 10.01
• TPSA: 294.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 29
• Rotatable Bonds: 15
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1402.76
LogP ≤ 5	10.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	29

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;2,9-diethyl-5-methyl-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]-2,9-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?

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;2,9-diethyl-5-methyl-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]-2,9-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 (CID 167549444) 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;2,9-diethyl-5-methyl-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]-2,9-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.

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;2,9-diethyl-5-methyl-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]-2,9-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?

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;2,9-diethyl-5-methyl-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]-2,9-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 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)c3)ncc21.CCN1C(=O)c2nc(C)sc2N(CC)c2nc(Nc3cnn(C)c3C)ncc21.

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;2,9-diethyl-5-methyl-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]-2,9-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?

The InChIKey is CFHYZCFYZGWKGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N9O3S.C18H22N8OS.C17H20N8OS/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;1-6-25-13-9-19-18(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;1-5-24-12-8-18-17(21-11-7-19-23(4)9-11)22-14(12)25(6-2)16-13(15(24)26)20-10(3)27-16/h8-9,18-19,22H,6-7,10-17H2,1-5H3,(H,32,34,35);8-9H,6-7H2,1-5H3,(H,19,22,23);7-9H,5-6H2,1-4H3,(H,18,21,22).

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;2,9-diethyl-5-methyl-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]-2,9-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?

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;2,9-diethyl-5-methyl-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]-2,9-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 has a molecular weight of 1402.76 g/mol, XLogP of 10.01, 15 rotatable bonds, 3 hydrogen bond donors, and 29 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;2,9-diethyl-5-methyl-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]-2,9-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 is sourced from PubChem (CID 167549444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).