13-[(1,5-dimethylpyrazol-4-yl)amino]-9-ethyl-2,5-dimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;9-ethyl-2,5-dimethyl-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;9-ethyl-13-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-2,5-dimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one

C63H77N25O5S3 — CID 167639512

About 13-[(1,5-dimethylpyrazol-4-yl)amino]-9-ethyl-2,5-dimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;9-ethyl-2,5-dimethyl-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;9-ethyl-13-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-2,5-dimethyl-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]-9-ethyl-2,5-dimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;9-ethyl-2,5-dimethyl-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;9-ethyl-13-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-2,5-dimethyl-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 167639512) has the molecular formula C63H77N25O5S3 and a molecular weight of 1360.68 g/mol. Its IUPAC name is 13-[(1,5-dimethylpyrazol-4-yl)amino]-9-ethyl-2,5-dimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;9-ethyl-2,5-dimethyl-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;9-ethyl-13-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-2,5-dimethyl-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]-9-ethyl-2,5-dimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;9-ethyl-2,5-dimethyl-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;9-ethyl-13-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-2,5-dimethyl-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: 167639512
• Molecular Formula: C63H77N25O5S3
• Molecular Weight: 1360.68 g/mol
• Exact Mass: 1359.57
• IUPAC Name: 13-[(1,5-dimethylpyrazol-4-yl)amino]-9-ethyl-2,5-dimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;9-ethyl-2,5-dimethyl-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;9-ethyl-13-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-2,5-dimethyl-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(C)c2nc(Nc3ccc(C(=O)N4CCC(N5CCN(C)CC5)CC4)cc3OC)ncc21.CCN1C(=O)c2nc(C)sc2N(C)c2nc(Nc3cnn(C)c3)ncc21.CCN1C(=O)c2nc(C)sc2N(C)c2nc(Nc3cnn(C)c3C)ncc21
• InChI: InChI=1S/C30H39N9O3S.C17H20N8OS.C16H18N8OS/c1-6-39-23-18-31-30(34-26(23)36(4)29-25(28(39)41)32-19(2)43-29)33-22-8-7-20(17-24(22)42-5)27(40)38-11-9-21(10-12-38)37-15-13-35(3)14-16-37;1-6-25-12-8-18-17(21-11-7-19-24(5)9(11)2)22-14(12)23(4)16-13(15(25)26)20-10(3)27-16;1-5-24-11-7-17-16(20-10-6-18-22(3)8-10)21-13(11)23(4)15-12(14(24)25)19-9(2)26-15/h7-8,17-18,21H,6,9-16H2,1-5H3,(H,31,33,34);7-8H,6H2,1-5H3,(H,18,21,22);6-8H,5H2,1-4H3,(H,17,20,21)
• InChIKey: OYTRDPLXYDKBJB-UHFFFAOYSA-N
• XLogP: 8.84
• TPSA: 294.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 29
• Rotatable Bonds: 12
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1360.68
LogP ≤ 5	8.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of 13-[(1,5-dimethylpyrazol-4-yl)amino]-9-ethyl-2,5-dimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;9-ethyl-2,5-dimethyl-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;9-ethyl-13-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-2,5-dimethyl-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]-9-ethyl-2,5-dimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;9-ethyl-2,5-dimethyl-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;9-ethyl-13-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-2,5-dimethyl-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 167639512) is 13-[(1,5-dimethylpyrazol-4-yl)amino]-9-ethyl-2,5-dimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;9-ethyl-2,5-dimethyl-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;9-ethyl-13-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-2,5-dimethyl-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]-9-ethyl-2,5-dimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;9-ethyl-2,5-dimethyl-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;9-ethyl-13-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-2,5-dimethyl-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]-9-ethyl-2,5-dimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;9-ethyl-2,5-dimethyl-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;9-ethyl-13-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-2,5-dimethyl-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(C)c2nc(Nc3ccc(C(=O)N4CCC(N5CCN(C)CC5)CC4)cc3OC)ncc21.CCN1C(=O)c2nc(C)sc2N(C)c2nc(Nc3cnn(C)c3)ncc21.CCN1C(=O)c2nc(C)sc2N(C)c2nc(Nc3cnn(C)c3C)ncc21.

What is the InChIKey of 13-[(1,5-dimethylpyrazol-4-yl)amino]-9-ethyl-2,5-dimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;9-ethyl-2,5-dimethyl-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;9-ethyl-13-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-2,5-dimethyl-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 OYTRDPLXYDKBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N9O3S.C17H20N8OS.C16H18N8OS/c1-6-39-23-18-31-30(34-26(23)36(4)29-25(28(39)41)32-19(2)43-29)33-22-8-7-20(17-24(22)42-5)27(40)38-11-9-21(10-12-38)37-15-13-35(3)14-16-37;1-6-25-12-8-18-17(21-11-7-19-24(5)9(11)2)22-14(12)23(4)16-13(15(25)26)20-10(3)27-16;1-5-24-11-7-17-16(20-10-6-18-22(3)8-10)21-13(11)23(4)15-12(14(24)25)19-9(2)26-15/h7-8,17-18,21H,6,9-16H2,1-5H3,(H,31,33,34);7-8H,6H2,1-5H3,(H,18,21,22);6-8H,5H2,1-4H3,(H,17,20,21).

What are the key properties of 13-[(1,5-dimethylpyrazol-4-yl)amino]-9-ethyl-2,5-dimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;9-ethyl-2,5-dimethyl-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;9-ethyl-13-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-2,5-dimethyl-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]-9-ethyl-2,5-dimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;9-ethyl-2,5-dimethyl-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;9-ethyl-13-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-2,5-dimethyl-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 1360.68 g/mol, XLogP of 8.84, 12 rotatable bonds, 3 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 13-[(1,5-dimethylpyrazol-4-yl)amino]-9-ethyl-2,5-dimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;9-ethyl-2,5-dimethyl-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;9-ethyl-13-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-2,5-dimethyl-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 167639512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).