4-[5-tert-butyl-2-[[2-fluoro-5-(6-methoxy-3-pyridinyl)-4-methylanilino]methylamino]thiophene-3-carbonyl]-1,3,3-trimethylpiperazin-2-one

C30H38FN5O3S — CID 143943004

About 4-[5-tert-butyl-2-[[2-fluoro-5-(6-methoxy-3-pyridinyl)-4-methylanilino]methylamino]thiophene-3-carbonyl]-1,3,3-trimethylpiperazin-2-one

4-[5-tert-butyl-2-[[2-fluoro-5-(6-methoxy-3-pyridinyl)-4-methylanilino]methylamino]thiophene-3-carbonyl]-1,3,3-trimethylpiperazin-2-one (PubChem CID 143943004) has the molecular formula C30H38FN5O3S and a molecular weight of 567.73 g/mol. Its IUPAC name is 4-[5-tert-butyl-2-[[2-fluoro-5-(6-methoxy-3-pyridinyl)-4-methylanilino]methylamino]thiophene-3-carbonyl]-1,3,3-trimethylpiperazin-2-one.

Molecular Properties

• Compound Name: 4-[5-tert-butyl-2-[[2-fluoro-5-(6-methoxy-3-pyridinyl)-4-methylanilino]methylamino]thiophene-3-carbonyl]-1,3,3-trimethylpiperazin-2-one
• PubChem CID: 143943004
• Molecular Formula: C30H38FN5O3S
• Molecular Weight: 567.73 g/mol
• Exact Mass: 567.27
• IUPAC Name: 4-[5-tert-butyl-2-[[2-fluoro-5-(6-methoxy-3-pyridinyl)-4-methylanilino]methylamino]thiophene-3-carbonyl]-1,3,3-trimethylpiperazin-2-one
• SMILES: COc1ccc(-c2cc(NCNc3sc(C(C)(C)C)cc3C(=O)N3CCN(C)C(=O)C3(C)C)c(F)cc2C)cn1
• InChI: InChI=1S/C30H38FN5O3S/c1-18-13-22(31)23(14-20(18)19-9-10-25(39-8)32-16-19)33-17-34-26-21(15-24(40-26)29(2,3)4)27(37)36-12-11-35(7)28(38)30(36,5)6/h9-10,13-16,33-34H,11-12,17H2,1-8H3
• InChIKey: YYYVZBSOVDYDBI-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 86.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.73
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-tert-butyl-2-[[2-fluoro-5-(6-methoxy-3-pyridinyl)-4-methylanilino]methylamino]thiophene-3-carbonyl]-1,3,3-trimethylpiperazin-2-one?

The IUPAC name of 4-[5-tert-butyl-2-[[2-fluoro-5-(6-methoxy-3-pyridinyl)-4-methylanilino]methylamino]thiophene-3-carbonyl]-1,3,3-trimethylpiperazin-2-one (CID 143943004) is 4-[5-tert-butyl-2-[[2-fluoro-5-(6-methoxy-3-pyridinyl)-4-methylanilino]methylamino]thiophene-3-carbonyl]-1,3,3-trimethylpiperazin-2-one.

What is the SMILES notation for 4-[5-tert-butyl-2-[[2-fluoro-5-(6-methoxy-3-pyridinyl)-4-methylanilino]methylamino]thiophene-3-carbonyl]-1,3,3-trimethylpiperazin-2-one?

The canonical SMILES for 4-[5-tert-butyl-2-[[2-fluoro-5-(6-methoxy-3-pyridinyl)-4-methylanilino]methylamino]thiophene-3-carbonyl]-1,3,3-trimethylpiperazin-2-one is COc1ccc(-c2cc(NCNc3sc(C(C)(C)C)cc3C(=O)N3CCN(C)C(=O)C3(C)C)c(F)cc2C)cn1.

What is the InChIKey of 4-[5-tert-butyl-2-[[2-fluoro-5-(6-methoxy-3-pyridinyl)-4-methylanilino]methylamino]thiophene-3-carbonyl]-1,3,3-trimethylpiperazin-2-one?

The InChIKey is YYYVZBSOVDYDBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38FN5O3S/c1-18-13-22(31)23(14-20(18)19-9-10-25(39-8)32-16-19)33-17-34-26-21(15-24(40-26)29(2,3)4)27(37)36-12-11-35(7)28(38)30(36,5)6/h9-10,13-16,33-34H,11-12,17H2,1-8H3.

What are the key properties of 4-[5-tert-butyl-2-[[2-fluoro-5-(6-methoxy-3-pyridinyl)-4-methylanilino]methylamino]thiophene-3-carbonyl]-1,3,3-trimethylpiperazin-2-one?

4-[5-tert-butyl-2-[[2-fluoro-5-(6-methoxy-3-pyridinyl)-4-methylanilino]methylamino]thiophene-3-carbonyl]-1,3,3-trimethylpiperazin-2-one has a molecular weight of 567.73 g/mol, XLogP of 5.74, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-tert-butyl-2-[[2-fluoro-5-(6-methoxy-3-pyridinyl)-4-methylanilino]methylamino]thiophene-3-carbonyl]-1,3,3-trimethylpiperazin-2-one is sourced from PubChem (CID 143943004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).