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

C24H31N9O2S — CID 164834459

About 2,9-diethyl-13-[[3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-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-[[3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-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 164834459) has the molecular formula C24H31N9O2S and a molecular weight of 509.64 g/mol. Its IUPAC name is 2,9-diethyl-13-[[3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-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-[[3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-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: 164834459
• Molecular Formula: C24H31N9O2S
• Molecular Weight: 509.64 g/mol
• Exact Mass: 509.23
• IUPAC Name: 2,9-diethyl-13-[[3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-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(Nc3ncc(N4CCN(C)CC4)cc3OC)ncc21
• InChI: InChI=1S/C24H31N9O2S/c1-6-32-17-14-26-24(29-21(17)33(7-2)23-19(22(32)34)27-15(3)36-23)28-20-18(35-5)12-16(13-25-20)31-10-8-30(4)9-11-31/h12-14H,6-11H2,1-5H3,(H,25,26,28,29)
• InChIKey: YOEQMMFRXAXFIF-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 102.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.64
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2,9-diethyl-13-[[3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-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-[[3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-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 164834459) is 2,9-diethyl-13-[[3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-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-[[3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-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-[[3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-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(Nc3ncc(N4CCN(C)CC4)cc3OC)ncc21.

What is the InChIKey of 2,9-diethyl-13-[[3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-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 YOEQMMFRXAXFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N9O2S/c1-6-32-17-14-26-24(29-21(17)33(7-2)23-19(22(32)34)27-15(3)36-23)28-20-18(35-5)12-16(13-25-20)31-10-8-30(4)9-11-31/h12-14H,6-11H2,1-5H3,(H,25,26,28,29).

What are the key properties of 2,9-diethyl-13-[[3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-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-[[3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-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 509.64 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2,9-diethyl-13-[[3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-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 164834459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).