(E)-3-[4-[[[2-(4-aminophenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methylamino]methyl]phenyl]-N-hydroxyprop-2-enamide

C27H28N6O3S — CID 59474308

About (E)-3-[4-[[[2-(4-aminophenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methylamino]methyl]phenyl]-N-hydroxyprop-2-enamide

(E)-3-[4-[[[2-(4-aminophenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methylamino]methyl]phenyl]-N-hydroxyprop-2-enamide (PubChem CID 59474308) has the molecular formula C27H28N6O3S and a molecular weight of 516.63 g/mol. Its IUPAC name is (E)-3-[4-[[[2-(4-aminophenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methylamino]methyl]phenyl]-N-hydroxyprop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[4-[[[2-(4-aminophenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methylamino]methyl]phenyl]-N-hydroxyprop-2-enamide
• PubChem CID: 59474308
• Molecular Formula: C27H28N6O3S
• Molecular Weight: 516.63 g/mol
• Exact Mass: 516.19
• IUPAC Name: (E)-3-[4-[[[2-(4-aminophenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methylamino]methyl]phenyl]-N-hydroxyprop-2-enamide
• SMILES: Nc1ccc(-c2nc(N3CCOCC3)c3sc(CNCc4ccc(/C=C/C(=O)NO)cc4)cc3n2)cc1
• InChI: InChI=1S/C27H28N6O3S/c28-21-8-6-20(7-9-21)26-30-23-15-22(37-25(23)27(31-26)33-11-13-36-14-12-33)17-29-16-19-3-1-18(2-4-19)5-10-24(34)32-35/h1-10,15,29,35H,11-14,16-17,28H2,(H,32,34)/b10-5+
• InChIKey: HRWGTJPVPPHYIX-BJMVGYQFSA-N
• XLogP: 3.59
• TPSA: 125.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.63
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[[2-(4-aminophenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methylamino]methyl]phenyl]-N-hydroxyprop-2-enamide?

The IUPAC name of (E)-3-[4-[[[2-(4-aminophenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methylamino]methyl]phenyl]-N-hydroxyprop-2-enamide (CID 59474308) is (E)-3-[4-[[[2-(4-aminophenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methylamino]methyl]phenyl]-N-hydroxyprop-2-enamide.

What is the SMILES notation for (E)-3-[4-[[[2-(4-aminophenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methylamino]methyl]phenyl]-N-hydroxyprop-2-enamide?

The canonical SMILES for (E)-3-[4-[[[2-(4-aminophenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methylamino]methyl]phenyl]-N-hydroxyprop-2-enamide is Nc1ccc(-c2nc(N3CCOCC3)c3sc(CNCc4ccc(/C=C/C(=O)NO)cc4)cc3n2)cc1.

What is the InChIKey of (E)-3-[4-[[[2-(4-aminophenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methylamino]methyl]phenyl]-N-hydroxyprop-2-enamide?

The InChIKey is HRWGTJPVPPHYIX-BJMVGYQFSA-N. The full InChI is InChI=1S/C27H28N6O3S/c28-21-8-6-20(7-9-21)26-30-23-15-22(37-25(23)27(31-26)33-11-13-36-14-12-33)17-29-16-19-3-1-18(2-4-19)5-10-24(34)32-35/h1-10,15,29,35H,11-14,16-17,28H2,(H,32,34)/b10-5+.

What are the key properties of (E)-3-[4-[[[2-(4-aminophenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methylamino]methyl]phenyl]-N-hydroxyprop-2-enamide?

(E)-3-[4-[[[2-(4-aminophenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methylamino]methyl]phenyl]-N-hydroxyprop-2-enamide has a molecular weight of 516.63 g/mol, XLogP of 3.59, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[[[2-(4-aminophenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methylamino]methyl]phenyl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 59474308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).