3-[2-[3-[(dimethylamino)methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]quinazolin-4-yl]-4-(6H-thieno[2,3-b]pyrrol-4-yl)pyrrole-2,5-dione

C27H24N8O2S — CID 58315350

IUPAC3-[2-[3-[(dimethylamino)methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]quinazolin-4-yl]-4-(6H-thieno[2,3-b]pyrrol-4-yl)pyrrole-2,5-dione
SMILESCN(C)Cc1ncc2n1CCN(c1nc(C3=C(c4c[nH]c5sccc45)C(=O)NC3=O)c3ccccc3n1)C2
InChIInChI=1S/C27H24N8O2S/c1-33(2)14-20-28-11-15-13-34(8-9-35(15)20)27-30-19-6-4-3-5-17(19)23(31-27)22-21(24(36)32-25(22)37)18-12-29-26-16(18)7-10-38-26/h3-7,10-12,29H,8-9,13-14H2,1-2H3,(H,32,36,37)
InChIKeyZMYILBXAZXZJEF-UHFFFAOYSA-N
MW524.61 g/mol
LogP3.02
Rot. Bonds5

About 3-[2-[3-[(dimethylamino)methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]quinazolin-4-yl]-4-(6H-thieno[2,3-b]pyrrol-4-yl)pyrrole-2,5-dione

3-[2-[3-[(dimethylamino)methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]quinazolin-4-yl]-4-(6H-thieno[2,3-b]pyrrol-4-yl)pyrrole-2,5-dione (PubChem CID 58315350) has the molecular formula C27H24N8O2S and a molecular weight of 524.61 g/mol. Its IUPAC name is 3-[2-[3-[(dimethylamino)methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]quinazolin-4-yl]-4-(6H-thieno[2,3-b]pyrrol-4-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[2-[3-[(dimethylamino)methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]quinazolin-4-yl]-4-(6H-thieno[2,3-b]pyrrol-4-yl)pyrrole-2,5-dione
PubChem CID58315350
Molecular FormulaC27H24N8O2S
Molecular Weight524.61 g/mol
Exact Mass524.17
IUPAC Name3-[2-[3-[(dimethylamino)methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]quinazolin-4-yl]-4-(6H-thieno[2,3-b]pyrrol-4-yl)pyrrole-2,5-dione
SMILESCN(C)Cc1ncc2n1CCN(c1nc(C3=C(c4c[nH]c5sccc45)C(=O)NC3=O)c3ccccc3n1)C2
InChIInChI=1S/C27H24N8O2S/c1-33(2)14-20-28-11-15-13-34(8-9-35(15)20)27-30-19-6-4-3-5-17(19)23(31-27)22-21(24(36)32-25(22)37)18-12-29-26-16(18)7-10-38-26/h3-7,10-12,29H,8-9,13-14H2,1-2H3,(H,32,36,37)
InChIKeyZMYILBXAZXZJEF-UHFFFAOYSA-N
XLogP3.02
TPSA112.04 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.61
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[2-[3-[(dimethylamino)methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]quinazolin-4-yl]-4-(6H-thieno[2,3-b]pyrrol-4-yl)pyrrole-2,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[(dimethylamino)methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]quinazolin-4-yl]-4-(6H-thieno[2,3-b]pyrrol-4-yl)pyrrole-2,5-dione?
The IUPAC name of 3-[2-[3-[(dimethylamino)methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]quinazolin-4-yl]-4-(6H-thieno[2,3-b]pyrrol-4-yl)pyrrole-2,5-dione (CID 58315350) is 3-[2-[3-[(dimethylamino)methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-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-[3-[(dimethylamino)methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]quinazolin-4-yl]-4-(6H-thieno[2,3-b]pyrrol-4-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-[2-[3-[(dimethylamino)methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]quinazolin-4-yl]-4-(6H-thieno[2,3-b]pyrrol-4-yl)pyrrole-2,5-dione is CN(C)Cc1ncc2n1CCN(c1nc(C3=C(c4c[nH]c5sccc45)C(=O)NC3=O)c3ccccc3n1)C2.
What is the InChIKey of 3-[2-[3-[(dimethylamino)methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]quinazolin-4-yl]-4-(6H-thieno[2,3-b]pyrrol-4-yl)pyrrole-2,5-dione?
The InChIKey is ZMYILBXAZXZJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N8O2S/c1-33(2)14-20-28-11-15-13-34(8-9-35(15)20)27-30-19-6-4-3-5-17(19)23(31-27)22-21(24(36)32-25(22)37)18-12-29-26-16(18)7-10-38-26/h3-7,10-12,29H,8-9,13-14H2,1-2H3,(H,32,36,37).
What are the key properties of 3-[2-[3-[(dimethylamino)methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]quinazolin-4-yl]-4-(6H-thieno[2,3-b]pyrrol-4-yl)pyrrole-2,5-dione?
3-[2-[3-[(dimethylamino)methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]quinazolin-4-yl]-4-(6H-thieno[2,3-b]pyrrol-4-yl)pyrrole-2,5-dione has a molecular weight of 524.61 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[(dimethylamino)methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]quinazolin-4-yl]-4-(6H-thieno[2,3-b]pyrrol-4-yl)pyrrole-2,5-dione is sourced from PubChem (CID 58315350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).