13-[2-(2-hydroxyethoxy)-4-(4-methylpiperazin-1-yl)anilino]-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

C25H29F3N8O3S — CID 164834449

About 13-[2-(2-hydroxyethoxy)-4-(4-methylpiperazin-1-yl)anilino]-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-[2-(2-hydroxyethoxy)-4-(4-methylpiperazin-1-yl)anilino]-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 164834449) has the molecular formula C25H29F3N8O3S and a molecular weight of 578.62 g/mol. Its IUPAC name is 13-[2-(2-hydroxyethoxy)-4-(4-methylpiperazin-1-yl)anilino]-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-[2-(2-hydroxyethoxy)-4-(4-methylpiperazin-1-yl)anilino]-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: 164834449
• Molecular Formula: C25H29F3N8O3S
• Molecular Weight: 578.62 g/mol
• Exact Mass: 578.20
• IUPAC Name: 13-[2-(2-hydroxyethoxy)-4-(4-methylpiperazin-1-yl)anilino]-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: Cc1nc2c(s1)N(C)c1nc(Nc3ccc(N4CCN(C)CC4)cc3OCCO)ncc1N(CC(F)(F)F)C2=O
• InChI: InChI=1S/C25H29F3N8O3S/c1-15-30-20-22(38)36(14-25(26,27)28)18-13-29-24(32-21(18)34(3)23(20)40-15)31-17-5-4-16(12-19(17)39-11-10-37)35-8-6-33(2)7-9-35/h4-5,12-13,37H,6-11,14H2,1-3H3,(H,29,31,32)
• InChIKey: NTZWBRSLZVAKSI-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 110.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.62
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 13-[2-(2-hydroxyethoxy)-4-(4-methylpiperazin-1-yl)anilino]-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-[2-(2-hydroxyethoxy)-4-(4-methylpiperazin-1-yl)anilino]-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 164834449) is 13-[2-(2-hydroxyethoxy)-4-(4-methylpiperazin-1-yl)anilino]-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-[2-(2-hydroxyethoxy)-4-(4-methylpiperazin-1-yl)anilino]-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-[2-(2-hydroxyethoxy)-4-(4-methylpiperazin-1-yl)anilino]-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 Cc1nc2c(s1)N(C)c1nc(Nc3ccc(N4CCN(C)CC4)cc3OCCO)ncc1N(CC(F)(F)F)C2=O.

What is the InChIKey of 13-[2-(2-hydroxyethoxy)-4-(4-methylpiperazin-1-yl)anilino]-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 NTZWBRSLZVAKSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N8O3S/c1-15-30-20-22(38)36(14-25(26,27)28)18-13-29-24(32-21(18)34(3)23(20)40-15)31-17-5-4-16(12-19(17)39-11-10-37)35-8-6-33(2)7-9-35/h4-5,12-13,37H,6-11,14H2,1-3H3,(H,29,31,32).

What are the key properties of 13-[2-(2-hydroxyethoxy)-4-(4-methylpiperazin-1-yl)anilino]-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-[2-(2-hydroxyethoxy)-4-(4-methylpiperazin-1-yl)anilino]-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 578.62 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 13-[2-(2-hydroxyethoxy)-4-(4-methylpiperazin-1-yl)anilino]-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 164834449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).