1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-[4-[3-(dimethylamino)propyl]piperazin-1-yl]but-2-en-1-one

C28H35ClFN7OS — CID 123229669

About 1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-[4-[3-(dimethylamino)propyl]piperazin-1-yl]but-2-en-1-one

1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-[4-[3-(dimethylamino)propyl]piperazin-1-yl]but-2-en-1-one (PubChem CID 123229669) has the molecular formula C28H35ClFN7OS and a molecular weight of 572.15 g/mol. Its IUPAC name is 1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-[4-[3-(dimethylamino)propyl]piperazin-1-yl]but-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-[4-[3-(dimethylamino)propyl]piperazin-1-yl]but-2-en-1-one
• PubChem CID: 123229669
• Molecular Formula: C28H35ClFN7OS
• Molecular Weight: 572.15 g/mol
• Exact Mass: 571.23
• IUPAC Name: 1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-[4-[3-(dimethylamino)propyl]piperazin-1-yl]but-2-en-1-one
• SMILES: CN(C)CCCN1CCN(CC=CC(=O)N2CCc3c(sc4ncnc(Nc5ccc(F)c(Cl)c5)c34)C2)CC1
• InChI: InChI=1S/C28H35ClFN7OS/c1-34(2)9-4-11-36-15-13-35(14-16-36)10-3-5-25(38)37-12-8-21-24(18-37)39-28-26(21)27(31-19-32-28)33-20-6-7-23(30)22(29)17-20/h3,5-7,17,19H,4,8-16,18H2,1-2H3,(H,31,32,33)
• InChIKey: NNVSBIYTVUNDEB-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 67.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.15
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-[4-[3-(dimethylamino)propyl]piperazin-1-yl]but-2-en-1-one?

The IUPAC name of 1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-[4-[3-(dimethylamino)propyl]piperazin-1-yl]but-2-en-1-one (CID 123229669) is 1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-[4-[3-(dimethylamino)propyl]piperazin-1-yl]but-2-en-1-one.

What is the SMILES notation for 1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-[4-[3-(dimethylamino)propyl]piperazin-1-yl]but-2-en-1-one?

The canonical SMILES for 1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-[4-[3-(dimethylamino)propyl]piperazin-1-yl]but-2-en-1-one is CN(C)CCCN1CCN(CC=CC(=O)N2CCc3c(sc4ncnc(Nc5ccc(F)c(Cl)c5)c34)C2)CC1.

What is the InChIKey of 1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-[4-[3-(dimethylamino)propyl]piperazin-1-yl]but-2-en-1-one?

The InChIKey is NNVSBIYTVUNDEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClFN7OS/c1-34(2)9-4-11-36-15-13-35(14-16-36)10-3-5-25(38)37-12-8-21-24(18-37)39-28-26(21)27(31-19-32-28)33-20-6-7-23(30)22(29)17-20/h3,5-7,17,19H,4,8-16,18H2,1-2H3,(H,31,32,33).

What are the key properties of 1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-[4-[3-(dimethylamino)propyl]piperazin-1-yl]but-2-en-1-one?

1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-[4-[3-(dimethylamino)propyl]piperazin-1-yl]but-2-en-1-one has a molecular weight of 572.15 g/mol, XLogP of 4.24, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-[4-[3-(dimethylamino)propyl]piperazin-1-yl]but-2-en-1-one is sourced from PubChem (CID 123229669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).