9-ethyl-13-[[3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-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

C23H29N9O2S — CID 164834430

About 9-ethyl-13-[[3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-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-13-[[3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-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 164834430) has the molecular formula C23H29N9O2S and a molecular weight of 495.61 g/mol. Its IUPAC name is 9-ethyl-13-[[3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-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: 9-ethyl-13-[[3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-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: 164834430
• Molecular Formula: C23H29N9O2S
• Molecular Weight: 495.61 g/mol
• Exact Mass: 495.22
• IUPAC Name: 9-ethyl-13-[[3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-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(Nc3ncc(N4CCN(C)CC4)cc3OC)ncc21
• InChI: InChI=1S/C23H29N9O2S/c1-6-32-16-13-25-23(28-20(16)30(4)22-18(21(32)33)26-14(2)35-22)27-19-17(34-5)11-15(12-24-19)31-9-7-29(3)8-10-31/h11-13H,6-10H2,1-5H3,(H,24,25,27,28)
• InChIKey: UFDXXPQNYJVBIQ-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 102.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.61
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 9-ethyl-13-[[3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-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 9-ethyl-13-[[3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-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 164834430) is 9-ethyl-13-[[3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-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 9-ethyl-13-[[3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-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 9-ethyl-13-[[3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-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(Nc3ncc(N4CCN(C)CC4)cc3OC)ncc21.

What is the InChIKey of 9-ethyl-13-[[3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-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 UFDXXPQNYJVBIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N9O2S/c1-6-32-16-13-25-23(28-20(16)30(4)22-18(21(32)33)26-14(2)35-22)27-19-17(34-5)11-15(12-24-19)31-9-7-29(3)8-10-31/h11-13H,6-10H2,1-5H3,(H,24,25,27,28).

What are the key properties of 9-ethyl-13-[[3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-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-13-[[3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-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 495.61 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 9-ethyl-13-[[3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-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 164834430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).