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-[2-(dimethylamino)ethyl]piperazin-1-yl]but-2-en-1-one

C27H33ClFN7OS — CID 123258760

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-[2-(dimethylamino)ethyl]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-[2-(dimethylamino)ethyl]piperazin-1-yl]but-2-en-1-one (PubChem CID 123258760) has the molecular formula C27H33ClFN7OS and a molecular weight of 558.13 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-[2-(dimethylamino)ethyl]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-[2-(dimethylamino)ethyl]piperazin-1-yl]but-2-en-1-one
• PubChem CID: 123258760
• Molecular Formula: C27H33ClFN7OS
• Molecular Weight: 558.13 g/mol
• Exact Mass: 557.21
• 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-[2-(dimethylamino)ethyl]piperazin-1-yl]but-2-en-1-one
• SMILES: CN(C)CCN1CCN(CC=CC(=O)N2CCc3c(sc4ncnc(Nc5ccc(F)c(Cl)c5)c34)C2)CC1
• InChI: InChI=1S/C27H33ClFN7OS/c1-33(2)10-11-35-14-12-34(13-15-35)8-3-4-24(37)36-9-7-20-23(17-36)38-27-25(20)26(30-18-31-27)32-19-5-6-22(29)21(28)16-19/h3-6,16,18H,7-15,17H2,1-2H3,(H,30,31,32)
• InChIKey: ZWBLXQFFQOJMKQ-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 67.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.13
LogP ≤ 5	3.85
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-[2-(dimethylamino)ethyl]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-[2-(dimethylamino)ethyl]piperazin-1-yl]but-2-en-1-one (CID 123258760) 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-[2-(dimethylamino)ethyl]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-[2-(dimethylamino)ethyl]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-[2-(dimethylamino)ethyl]piperazin-1-yl]but-2-en-1-one is CN(C)CCN1CCN(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-[2-(dimethylamino)ethyl]piperazin-1-yl]but-2-en-1-one?

The InChIKey is ZWBLXQFFQOJMKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClFN7OS/c1-33(2)10-11-35-14-12-34(13-15-35)8-3-4-24(37)36-9-7-20-23(17-36)38-27-25(20)26(30-18-31-27)32-19-5-6-22(29)21(28)16-19/h3-6,16,18H,7-15,17H2,1-2H3,(H,30,31,32).

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-[2-(dimethylamino)ethyl]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-[2-(dimethylamino)ethyl]piperazin-1-yl]but-2-en-1-one has a molecular weight of 558.13 g/mol, XLogP of 3.85, 8 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-[2-(dimethylamino)ethyl]piperazin-1-yl]but-2-en-1-one is sourced from PubChem (CID 123258760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).