2-ethyl-13-[[3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-5,9-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 164834493

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

2-ethyl-13-[[3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-5,9-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 164834493) has the molecular formula C23H29N9O2S and a molecular weight of 495.61 g/mol. Its IUPAC name is 2-ethyl-13-[[3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-5,9-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: 2-ethyl-13-[[3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-5,9-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: 164834493
• Molecular Formula: C23H29N9O2S
• Molecular Weight: 495.61 g/mol
• Exact Mass: 495.22
• IUPAC Name: 2-ethyl-13-[[3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-5,9-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: CCN1c2nc(Nc3ncc(N4CCN(C)CC4)cc3OC)ncc2N(C)C(=O)c2nc(C)sc21
• InChI: InChI=1S/C23H29N9O2S/c1-6-32-20-16(30(4)21(33)18-22(32)35-14(2)26-18)13-25-23(28-20)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: BVRDOQYCYHZGDB-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 2-ethyl-13-[[3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-5,9-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 2-ethyl-13-[[3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-5,9-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 164834493) is 2-ethyl-13-[[3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-5,9-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 2-ethyl-13-[[3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-5,9-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 2-ethyl-13-[[3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-5,9-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 CCN1c2nc(Nc3ncc(N4CCN(C)CC4)cc3OC)ncc2N(C)C(=O)c2nc(C)sc21.

What is the InChIKey of 2-ethyl-13-[[3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-5,9-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 BVRDOQYCYHZGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N9O2S/c1-6-32-20-16(30(4)21(33)18-22(32)35-14(2)26-18)13-25-23(28-20)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 2-ethyl-13-[[3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-5,9-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?

2-ethyl-13-[[3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-5,9-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 2-ethyl-13-[[3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-5,9-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 164834493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).