1-[[6-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]-methylamino]-3-methylpyrrole-2,5-dione;hydrochloride

C27H28ClN5O4S2 — CID 69404563

About 1-[[6-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]-methylamino]-3-methylpyrrole-2,5-dione;hydrochloride

1-[[6-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]-methylamino]-3-methylpyrrole-2,5-dione;hydrochloride (PubChem CID 69404563) has the molecular formula C27H28ClN5O4S2 and a molecular weight of 586.14 g/mol. Its IUPAC name is 1-[[6-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]-methylamino]-3-methylpyrrole-2,5-dione;hydrochloride.

Molecular Properties

• Compound Name: 1-[[6-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]-methylamino]-3-methylpyrrole-2,5-dione;hydrochloride
• PubChem CID: 69404563
• Molecular Formula: C27H28ClN5O4S2
• Molecular Weight: 586.14 g/mol
• Exact Mass: 585.13
• IUPAC Name: 1-[[6-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]-methylamino]-3-methylpyrrole-2,5-dione;hydrochloride
• SMILES: CC1=CC(=O)N(N(C)c2nc(-c3cccs3)nc3sc(-c4ccc(OCCNCCO)cc4)c(C)c23)C1=O.Cl
• InChI: InChI=1S/C27H27N5O4S2.ClH/c1-16-15-21(34)32(27(16)35)31(3)25-22-17(2)23(38-26(22)30-24(29-25)20-5-4-14-37-20)18-6-8-19(9-7-18)36-13-11-28-10-12-33;/h4-9,14-15,28,33H,10-13H2,1-3H3;1H
• InChIKey: UAANYHATFOZARA-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 107.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.14
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[6-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]-methylamino]-3-methylpyrrole-2,5-dione;hydrochloride?

The IUPAC name of 1-[[6-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]-methylamino]-3-methylpyrrole-2,5-dione;hydrochloride (CID 69404563) is 1-[[6-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]-methylamino]-3-methylpyrrole-2,5-dione;hydrochloride.

What is the SMILES notation for 1-[[6-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]-methylamino]-3-methylpyrrole-2,5-dione;hydrochloride?

The canonical SMILES for 1-[[6-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]-methylamino]-3-methylpyrrole-2,5-dione;hydrochloride is CC1=CC(=O)N(N(C)c2nc(-c3cccs3)nc3sc(-c4ccc(OCCNCCO)cc4)c(C)c23)C1=O.Cl.

What is the InChIKey of 1-[[6-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]-methylamino]-3-methylpyrrole-2,5-dione;hydrochloride?

The InChIKey is UAANYHATFOZARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O4S2.ClH/c1-16-15-21(34)32(27(16)35)31(3)25-22-17(2)23(38-26(22)30-24(29-25)20-5-4-14-37-20)18-6-8-19(9-7-18)36-13-11-28-10-12-33;/h4-9,14-15,28,33H,10-13H2,1-3H3;1H.

What are the key properties of 1-[[6-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]-methylamino]-3-methylpyrrole-2,5-dione;hydrochloride?

1-[[6-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]-methylamino]-3-methylpyrrole-2,5-dione;hydrochloride has a molecular weight of 586.14 g/mol, XLogP of 4.44, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[6-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]-methylamino]-3-methylpyrrole-2,5-dione;hydrochloride is sourced from PubChem (CID 69404563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).