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

C26H26ClN5O3S2 — CID 142690083

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

1-[[6-[4-[2-(dimethylamino)ethoxy]phenyl]-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione;hydrochloride (PubChem CID 142690083) has the molecular formula C26H26ClN5O3S2 and a molecular weight of 556.11 g/mol. Its IUPAC name is 1-[[6-[4-[2-(dimethylamino)ethoxy]phenyl]-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione;hydrochloride.

Molecular Properties

• Compound Name: 1-[[6-[4-[2-(dimethylamino)ethoxy]phenyl]-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione;hydrochloride
• PubChem CID: 142690083
• Molecular Formula: C26H26ClN5O3S2
• Molecular Weight: 556.11 g/mol
• Exact Mass: 555.12
• IUPAC Name: 1-[[6-[4-[2-(dimethylamino)ethoxy]phenyl]-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione;hydrochloride
• SMILES: CC1=CC(=O)N(Nc2nc(-c3cccs3)nc3sc(-c4ccc(OCCN(C)C)cc4)c(C)c23)C1=O.Cl
• InChI: InChI=1S/C26H25N5O3S2.ClH/c1-15-14-20(32)31(26(15)33)29-24-21-16(2)22(17-7-9-18(10-8-17)34-12-11-30(3)4)36-25(21)28-23(27-24)19-6-5-13-35-19;/h5-10,13-14H,11-12H2,1-4H3,(H,27,28,29);1H
• InChIKey: NTMBBUHISRTNQI-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 87.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.11
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[[6-[4-[2-(dimethylamino)ethoxy]phenyl]-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione;hydrochloride (CID 142690083) is 1-[[6-[4-[2-(dimethylamino)ethoxy]phenyl]-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione;hydrochloride.

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

The canonical SMILES for 1-[[6-[4-[2-(dimethylamino)ethoxy]phenyl]-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione;hydrochloride is CC1=CC(=O)N(Nc2nc(-c3cccs3)nc3sc(-c4ccc(OCCN(C)C)cc4)c(C)c23)C1=O.Cl.

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

The InChIKey is NTMBBUHISRTNQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O3S2.ClH/c1-15-14-20(32)31(26(15)33)29-24-21-16(2)22(17-7-9-18(10-8-17)34-12-11-30(3)4)36-25(21)28-23(27-24)19-6-5-13-35-19;/h5-10,13-14H,11-12H2,1-4H3,(H,27,28,29);1H.

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

1-[[6-[4-[2-(dimethylamino)ethoxy]phenyl]-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione;hydrochloride has a molecular weight of 556.11 g/mol, XLogP of 5.40, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[6-[4-[2-(dimethylamino)ethoxy]phenyl]-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-3-methylpyrrole-2,5-dione;hydrochloride is sourced from PubChem (CID 142690083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).