3-[2-[(3R,4R)-4-(dimethylamino)-3-(hydroxymethyl)piperidin-1-yl]quinazolin-4-yl]-4-(6H-thieno[2,3-b]pyrrol-4-yl)pyrrole-2,5-dione

C26H26N6O3S — CID 67241077

About 3-[2-[(3R,4R)-4-(dimethylamino)-3-(hydroxymethyl)piperidin-1-yl]quinazolin-4-yl]-4-(6H-thieno[2,3-b]pyrrol-4-yl)pyrrole-2,5-dione

3-[2-[(3R,4R)-4-(dimethylamino)-3-(hydroxymethyl)piperidin-1-yl]quinazolin-4-yl]-4-(6H-thieno[2,3-b]pyrrol-4-yl)pyrrole-2,5-dione (PubChem CID 67241077) has the molecular formula C26H26N6O3S and a molecular weight of 502.60 g/mol. Its IUPAC name is 3-[2-[(3R,4R)-4-(dimethylamino)-3-(hydroxymethyl)piperidin-1-yl]quinazolin-4-yl]-4-(6H-thieno[2,3-b]pyrrol-4-yl)pyrrole-2,5-dione.

Molecular Properties

• Compound Name: 3-[2-[(3R,4R)-4-(dimethylamino)-3-(hydroxymethyl)piperidin-1-yl]quinazolin-4-yl]-4-(6H-thieno[2,3-b]pyrrol-4-yl)pyrrole-2,5-dione
• PubChem CID: 67241077
• Molecular Formula: C26H26N6O3S
• Molecular Weight: 502.60 g/mol
• Exact Mass: 502.18
• IUPAC Name: 3-[2-[(3R,4R)-4-(dimethylamino)-3-(hydroxymethyl)piperidin-1-yl]quinazolin-4-yl]-4-(6H-thieno[2,3-b]pyrrol-4-yl)pyrrole-2,5-dione
• SMILES: CN(C)[C@@H]1CCN(c2nc(C3=C(c4c[nH]c5sccc45)C(=O)NC3=O)c3ccccc3n2)C[C@H]1CO
• InChI: InChI=1S/C26H26N6O3S/c1-31(2)19-7-9-32(12-14(19)13-33)26-28-18-6-4-3-5-16(18)22(29-26)21-20(23(34)30-24(21)35)17-11-27-25-15(17)8-10-36-25/h3-6,8,10-11,14,19,27,33H,7,9,12-13H2,1-2H3,(H,30,34,35)/t14-,19+/m0/s1
• InChIKey: YKKAALYSDISVQL-IFXJQAMLSA-N
• XLogP: 2.49
• TPSA: 114.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.60
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3R,4R)-4-(dimethylamino)-3-(hydroxymethyl)piperidin-1-yl]quinazolin-4-yl]-4-(6H-thieno[2,3-b]pyrrol-4-yl)pyrrole-2,5-dione?

The IUPAC name of 3-[2-[(3R,4R)-4-(dimethylamino)-3-(hydroxymethyl)piperidin-1-yl]quinazolin-4-yl]-4-(6H-thieno[2,3-b]pyrrol-4-yl)pyrrole-2,5-dione (CID 67241077) is 3-[2-[(3R,4R)-4-(dimethylamino)-3-(hydroxymethyl)piperidin-1-yl]quinazolin-4-yl]-4-(6H-thieno[2,3-b]pyrrol-4-yl)pyrrole-2,5-dione.

What is the SMILES notation for 3-[2-[(3R,4R)-4-(dimethylamino)-3-(hydroxymethyl)piperidin-1-yl]quinazolin-4-yl]-4-(6H-thieno[2,3-b]pyrrol-4-yl)pyrrole-2,5-dione?

The canonical SMILES for 3-[2-[(3R,4R)-4-(dimethylamino)-3-(hydroxymethyl)piperidin-1-yl]quinazolin-4-yl]-4-(6H-thieno[2,3-b]pyrrol-4-yl)pyrrole-2,5-dione is CN(C)[C@@H]1CCN(c2nc(C3=C(c4c[nH]c5sccc45)C(=O)NC3=O)c3ccccc3n2)C[C@H]1CO.

What is the InChIKey of 3-[2-[(3R,4R)-4-(dimethylamino)-3-(hydroxymethyl)piperidin-1-yl]quinazolin-4-yl]-4-(6H-thieno[2,3-b]pyrrol-4-yl)pyrrole-2,5-dione?

The InChIKey is YKKAALYSDISVQL-IFXJQAMLSA-N. The full InChI is InChI=1S/C26H26N6O3S/c1-31(2)19-7-9-32(12-14(19)13-33)26-28-18-6-4-3-5-16(18)22(29-26)21-20(23(34)30-24(21)35)17-11-27-25-15(17)8-10-36-25/h3-6,8,10-11,14,19,27,33H,7,9,12-13H2,1-2H3,(H,30,34,35)/t14-,19+/m0/s1.

What are the key properties of 3-[2-[(3R,4R)-4-(dimethylamino)-3-(hydroxymethyl)piperidin-1-yl]quinazolin-4-yl]-4-(6H-thieno[2,3-b]pyrrol-4-yl)pyrrole-2,5-dione?

3-[2-[(3R,4R)-4-(dimethylamino)-3-(hydroxymethyl)piperidin-1-yl]quinazolin-4-yl]-4-(6H-thieno[2,3-b]pyrrol-4-yl)pyrrole-2,5-dione has a molecular weight of 502.60 g/mol, XLogP of 2.49, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(3R,4R)-4-(dimethylamino)-3-(hydroxymethyl)piperidin-1-yl]quinazolin-4-yl]-4-(6H-thieno[2,3-b]pyrrol-4-yl)pyrrole-2,5-dione is sourced from PubChem (CID 67241077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).