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-cyclopentylpiperazin-1-yl)but-2-en-1-one

C28H32ClFN6OS — CID 123872766

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-cyclopentylpiperazin-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-cyclopentylpiperazin-1-yl)but-2-en-1-one (PubChem CID 123872766) has the molecular formula C28H32ClFN6OS and a molecular weight of 555.12 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-cyclopentylpiperazin-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-cyclopentylpiperazin-1-yl)but-2-en-1-one
• PubChem CID: 123872766
• Molecular Formula: C28H32ClFN6OS
• Molecular Weight: 555.12 g/mol
• Exact Mass: 554.20
• 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-cyclopentylpiperazin-1-yl)but-2-en-1-one
• SMILES: O=C(C=CCN1CCN(C2CCCC2)CC1)N1CCc2c(sc3ncnc(Nc4ccc(F)c(Cl)c4)c23)C1
• InChI: InChI=1S/C28H32ClFN6OS/c29-22-16-19(7-8-23(22)30)33-27-26-21-9-11-36(17-24(21)38-28(26)32-18-31-27)25(37)6-3-10-34-12-14-35(15-13-34)20-4-1-2-5-20/h3,6-8,16,18,20H,1-2,4-5,9-15,17H2,(H,31,32,33)
• InChIKey: FPRLRRZLXRNBJS-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 64.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.12
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-cyclopentylpiperazin-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-cyclopentylpiperazin-1-yl)but-2-en-1-one (CID 123872766) 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-cyclopentylpiperazin-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-cyclopentylpiperazin-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-cyclopentylpiperazin-1-yl)but-2-en-1-one is O=C(C=CCN1CCN(C2CCCC2)CC1)N1CCc2c(sc3ncnc(Nc4ccc(F)c(Cl)c4)c23)C1.

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-cyclopentylpiperazin-1-yl)but-2-en-1-one?

The InChIKey is FPRLRRZLXRNBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClFN6OS/c29-22-16-19(7-8-23(22)30)33-27-26-21-9-11-36(17-24(21)38-28(26)32-18-31-27)25(37)6-3-10-34-12-14-35(15-13-34)20-4-1-2-5-20/h3,6-8,16,18,20H,1-2,4-5,9-15,17H2,(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-cyclopentylpiperazin-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-cyclopentylpiperazin-1-yl)but-2-en-1-one has a molecular weight of 555.12 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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-cyclopentylpiperazin-1-yl)but-2-en-1-one is sourced from PubChem (CID 123872766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).