13-[[3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-2,5-dimethyl-9-(2,2,2-trifluoroethyl)-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one

C23H26F3N9O2S — CID 164834486

About 13-[[3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-2,5-dimethyl-9-(2,2,2-trifluoroethyl)-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-[[3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-2,5-dimethyl-9-(2,2,2-trifluoroethyl)-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 164834486) has the molecular formula C23H26F3N9O2S and a molecular weight of 549.58 g/mol. Its IUPAC name is 13-[[3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-2,5-dimethyl-9-(2,2,2-trifluoroethyl)-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-[[3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-2,5-dimethyl-9-(2,2,2-trifluoroethyl)-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: 164834486
• Molecular Formula: C23H26F3N9O2S
• Molecular Weight: 549.58 g/mol
• Exact Mass: 549.19
• IUPAC Name: 13-[[3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-2,5-dimethyl-9-(2,2,2-trifluoroethyl)-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: COc1cc(N2CCN(C)CC2)cnc1Nc1ncc2c(n1)N(C)c1sc(C)nc1C(=O)N2CC(F)(F)F
• InChI: InChI=1S/C23H26F3N9O2S/c1-13-29-17-20(36)35(12-23(24,25)26)15-11-28-22(31-19(15)33(3)21(17)38-13)30-18-16(37-4)9-14(10-27-18)34-7-5-32(2)6-8-34/h9-11H,5-8,12H2,1-4H3,(H,27,28,30,31)
• InChIKey: FXODJBRDWKEAGD-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 102.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.58
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 13-[[3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-2,5-dimethyl-9-(2,2,2-trifluoroethyl)-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-[[3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-2,5-dimethyl-9-(2,2,2-trifluoroethyl)-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 164834486) is 13-[[3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-2,5-dimethyl-9-(2,2,2-trifluoroethyl)-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-[[3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-2,5-dimethyl-9-(2,2,2-trifluoroethyl)-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-[[3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-2,5-dimethyl-9-(2,2,2-trifluoroethyl)-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 COc1cc(N2CCN(C)CC2)cnc1Nc1ncc2c(n1)N(C)c1sc(C)nc1C(=O)N2CC(F)(F)F.

What is the InChIKey of 13-[[3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-2,5-dimethyl-9-(2,2,2-trifluoroethyl)-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 FXODJBRDWKEAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N9O2S/c1-13-29-17-20(36)35(12-23(24,25)26)15-11-28-22(31-19(15)33(3)21(17)38-13)30-18-16(37-4)9-14(10-27-18)34-7-5-32(2)6-8-34/h9-11H,5-8,12H2,1-4H3,(H,27,28,30,31).

What are the key properties of 13-[[3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-2,5-dimethyl-9-(2,2,2-trifluoroethyl)-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-[[3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-2,5-dimethyl-9-(2,2,2-trifluoroethyl)-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 549.58 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 13-[[3-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-2,5-dimethyl-9-(2,2,2-trifluoroethyl)-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 164834486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).