3-[2-[4-(dimethylamino)piperidin-1-yl]quinazolin-4-yl]-2-hydroxy-4-(4H-thieno[3,2-b]pyrrol-6-yl)-1,2-dihydropyrrol-5-one

C25H26N6O2S — CID 123649333

About 3-[2-[4-(dimethylamino)piperidin-1-yl]quinazolin-4-yl]-2-hydroxy-4-(4H-thieno[3,2-b]pyrrol-6-yl)-1,2-dihydropyrrol-5-one

3-[2-[4-(dimethylamino)piperidin-1-yl]quinazolin-4-yl]-2-hydroxy-4-(4H-thieno[3,2-b]pyrrol-6-yl)-1,2-dihydropyrrol-5-one (PubChem CID 123649333) has the molecular formula C25H26N6O2S and a molecular weight of 474.59 g/mol. Its IUPAC name is 3-[2-[4-(dimethylamino)piperidin-1-yl]quinazolin-4-yl]-2-hydroxy-4-(4H-thieno[3,2-b]pyrrol-6-yl)-1,2-dihydropyrrol-5-one.

Molecular Properties

• Compound Name: 3-[2-[4-(dimethylamino)piperidin-1-yl]quinazolin-4-yl]-2-hydroxy-4-(4H-thieno[3,2-b]pyrrol-6-yl)-1,2-dihydropyrrol-5-one
• PubChem CID: 123649333
• Molecular Formula: C25H26N6O2S
• Molecular Weight: 474.59 g/mol
• Exact Mass: 474.18
• IUPAC Name: 3-[2-[4-(dimethylamino)piperidin-1-yl]quinazolin-4-yl]-2-hydroxy-4-(4H-thieno[3,2-b]pyrrol-6-yl)-1,2-dihydropyrrol-5-one
• SMILES: CN(C)C1CCN(c2nc(C3=C(c4c[nH]c5ccsc45)C(=O)NC3O)c3ccccc3n2)CC1
• InChI: InChI=1S/C25H26N6O2S/c1-30(2)14-7-10-31(11-8-14)25-27-17-6-4-3-5-15(17)21(28-25)20-19(23(32)29-24(20)33)16-13-26-18-9-12-34-22(16)18/h3-6,9,12-14,24,26,33H,7-8,10-11H2,1-2H3,(H,29,32)
• InChIKey: BMKYTVDHWAJEID-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 97.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.59
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(dimethylamino)piperidin-1-yl]quinazolin-4-yl]-2-hydroxy-4-(4H-thieno[3,2-b]pyrrol-6-yl)-1,2-dihydropyrrol-5-one?

The IUPAC name of 3-[2-[4-(dimethylamino)piperidin-1-yl]quinazolin-4-yl]-2-hydroxy-4-(4H-thieno[3,2-b]pyrrol-6-yl)-1,2-dihydropyrrol-5-one (CID 123649333) is 3-[2-[4-(dimethylamino)piperidin-1-yl]quinazolin-4-yl]-2-hydroxy-4-(4H-thieno[3,2-b]pyrrol-6-yl)-1,2-dihydropyrrol-5-one.

What is the SMILES notation for 3-[2-[4-(dimethylamino)piperidin-1-yl]quinazolin-4-yl]-2-hydroxy-4-(4H-thieno[3,2-b]pyrrol-6-yl)-1,2-dihydropyrrol-5-one?

The canonical SMILES for 3-[2-[4-(dimethylamino)piperidin-1-yl]quinazolin-4-yl]-2-hydroxy-4-(4H-thieno[3,2-b]pyrrol-6-yl)-1,2-dihydropyrrol-5-one is CN(C)C1CCN(c2nc(C3=C(c4c[nH]c5ccsc45)C(=O)NC3O)c3ccccc3n2)CC1.

What is the InChIKey of 3-[2-[4-(dimethylamino)piperidin-1-yl]quinazolin-4-yl]-2-hydroxy-4-(4H-thieno[3,2-b]pyrrol-6-yl)-1,2-dihydropyrrol-5-one?

The InChIKey is BMKYTVDHWAJEID-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O2S/c1-30(2)14-7-10-31(11-8-14)25-27-17-6-4-3-5-15(17)21(28-25)20-19(23(32)29-24(20)33)16-13-26-18-9-12-34-22(16)18/h3-6,9,12-14,24,26,33H,7-8,10-11H2,1-2H3,(H,29,32).

What are the key properties of 3-[2-[4-(dimethylamino)piperidin-1-yl]quinazolin-4-yl]-2-hydroxy-4-(4H-thieno[3,2-b]pyrrol-6-yl)-1,2-dihydropyrrol-5-one?

3-[2-[4-(dimethylamino)piperidin-1-yl]quinazolin-4-yl]-2-hydroxy-4-(4H-thieno[3,2-b]pyrrol-6-yl)-1,2-dihydropyrrol-5-one has a molecular weight of 474.59 g/mol, XLogP of 3.06, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-(dimethylamino)piperidin-1-yl]quinazolin-4-yl]-2-hydroxy-4-(4H-thieno[3,2-b]pyrrol-6-yl)-1,2-dihydropyrrol-5-one is sourced from PubChem (CID 123649333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).