ethyl N-[methylidene-oxo-[4-[[4-(2-piperidin-1-ylethylamino)-5-thiophen-2-ylpyrimidin-2-yl]amino]phenyl]-λ6-sulfanyl]carbamate

C25H32N6O3S2 — CID 91235122

About ethyl N-[methylidene-oxo-[4-[[4-(2-piperidin-1-ylethylamino)-5-thiophen-2-ylpyrimidin-2-yl]amino]phenyl]-λ6-sulfanyl]carbamate

ethyl N-[methylidene-oxo-[4-[[4-(2-piperidin-1-ylethylamino)-5-thiophen-2-ylpyrimidin-2-yl]amino]phenyl]-λ6-sulfanyl]carbamate (PubChem CID 91235122) has the molecular formula C25H32N6O3S2 and a molecular weight of 528.70 g/mol. Its IUPAC name is ethyl N-[methylidene-oxo-[4-[[4-(2-piperidin-1-ylethylamino)-5-thiophen-2-ylpyrimidin-2-yl]amino]phenyl]-λ6-sulfanyl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[methylidene-oxo-[4-[[4-(2-piperidin-1-ylethylamino)-5-thiophen-2-ylpyrimidin-2-yl]amino]phenyl]-λ6-sulfanyl]carbamate
• PubChem CID: 91235122
• Molecular Formula: C25H32N6O3S2
• Molecular Weight: 528.70 g/mol
• Exact Mass: 528.20
• IUPAC Name: ethyl N-[methylidene-oxo-[4-[[4-(2-piperidin-1-ylethylamino)-5-thiophen-2-ylpyrimidin-2-yl]amino]phenyl]-λ6-sulfanyl]carbamate
• SMILES: C=S(=O)(NC(=O)OCC)c1ccc(Nc2ncc(-c3cccs3)c(NCCN3CCCCC3)n2)cc1
• InChI: InChI=1S/C25H32N6O3S2/c1-3-34-25(32)30-36(2,33)20-11-9-19(10-12-20)28-24-27-18-21(22-8-7-17-35-22)23(29-24)26-13-16-31-14-5-4-6-15-31/h7-12,17-18H,2-6,13-16H2,1H3,(H,30,32,33)(H2,26,27,28,29)
• InChIKey: YTCSECPUHQVTLL-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 108.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.70
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl N-[methylidene-oxo-[4-[[4-(2-piperidin-1-ylethylamino)-5-thiophen-2-ylpyrimidin-2-yl]amino]phenyl]-λ6-sulfanyl]carbamate?

The IUPAC name of ethyl N-[methylidene-oxo-[4-[[4-(2-piperidin-1-ylethylamino)-5-thiophen-2-ylpyrimidin-2-yl]amino]phenyl]-λ6-sulfanyl]carbamate (CID 91235122) is ethyl N-[methylidene-oxo-[4-[[4-(2-piperidin-1-ylethylamino)-5-thiophen-2-ylpyrimidin-2-yl]amino]phenyl]-λ6-sulfanyl]carbamate.

What is the SMILES notation for ethyl N-[methylidene-oxo-[4-[[4-(2-piperidin-1-ylethylamino)-5-thiophen-2-ylpyrimidin-2-yl]amino]phenyl]-λ6-sulfanyl]carbamate?

The canonical SMILES for ethyl N-[methylidene-oxo-[4-[[4-(2-piperidin-1-ylethylamino)-5-thiophen-2-ylpyrimidin-2-yl]amino]phenyl]-λ6-sulfanyl]carbamate is C=S(=O)(NC(=O)OCC)c1ccc(Nc2ncc(-c3cccs3)c(NCCN3CCCCC3)n2)cc1.

What is the InChIKey of ethyl N-[methylidene-oxo-[4-[[4-(2-piperidin-1-ylethylamino)-5-thiophen-2-ylpyrimidin-2-yl]amino]phenyl]-λ6-sulfanyl]carbamate?

The InChIKey is YTCSECPUHQVTLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O3S2/c1-3-34-25(32)30-36(2,33)20-11-9-19(10-12-20)28-24-27-18-21(22-8-7-17-35-22)23(29-24)26-13-16-31-14-5-4-6-15-31/h7-12,17-18H,2-6,13-16H2,1H3,(H,30,32,33)(H2,26,27,28,29).

What are the key properties of ethyl N-[methylidene-oxo-[4-[[4-(2-piperidin-1-ylethylamino)-5-thiophen-2-ylpyrimidin-2-yl]amino]phenyl]-λ6-sulfanyl]carbamate?

ethyl N-[methylidene-oxo-[4-[[4-(2-piperidin-1-ylethylamino)-5-thiophen-2-ylpyrimidin-2-yl]amino]phenyl]-λ6-sulfanyl]carbamate has a molecular weight of 528.70 g/mol, XLogP of 4.58, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[methylidene-oxo-[4-[[4-(2-piperidin-1-ylethylamino)-5-thiophen-2-ylpyrimidin-2-yl]amino]phenyl]-λ6-sulfanyl]carbamate is sourced from PubChem (CID 91235122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).