3-[2-(4-amino-4-methylpiperidin-1-yl)quinazolin-4-yl]-4-(6H-thieno[2,3-b]pyrrol-4-yl)pyrrole-2,5-dione

C24H22N6O2S — CID 58315316

IUPAC3-[2-(4-amino-4-methylpiperidin-1-yl)quinazolin-4-yl]-4-(6H-thieno[2,3-b]pyrrol-4-yl)pyrrole-2,5-dione
SMILESCC1(N)CCN(c2nc(C3=C(c4c[nH]c5sccc45)C(=O)NC3=O)c3ccccc3n2)CC1
InChIInChI=1S/C24H22N6O2S/c1-24(25)7-9-30(10-8-24)23-27-16-5-3-2-4-14(16)19(28-23)18-17(20(31)29-21(18)32)15-12-26-22-13(15)6-11-33-22/h2-6,11-12,26H,7-10,25H2,1H3,(H,29,31,32)
InChIKeyDQKXJRZSGXOZIJ-UHFFFAOYSA-N
MW458.55 g/mol
LogP3.06
Rot. Bonds3

About 3-[2-(4-amino-4-methylpiperidin-1-yl)quinazolin-4-yl]-4-(6H-thieno[2,3-b]pyrrol-4-yl)pyrrole-2,5-dione

3-[2-(4-amino-4-methylpiperidin-1-yl)quinazolin-4-yl]-4-(6H-thieno[2,3-b]pyrrol-4-yl)pyrrole-2,5-dione (PubChem CID 58315316) has the molecular formula C24H22N6O2S and a molecular weight of 458.55 g/mol. Its IUPAC name is 3-[2-(4-amino-4-methylpiperidin-1-yl)quinazolin-4-yl]-4-(6H-thieno[2,3-b]pyrrol-4-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[2-(4-amino-4-methylpiperidin-1-yl)quinazolin-4-yl]-4-(6H-thieno[2,3-b]pyrrol-4-yl)pyrrole-2,5-dione
PubChem CID58315316
Molecular FormulaC24H22N6O2S
Molecular Weight458.55 g/mol
Exact Mass458.15
IUPAC Name3-[2-(4-amino-4-methylpiperidin-1-yl)quinazolin-4-yl]-4-(6H-thieno[2,3-b]pyrrol-4-yl)pyrrole-2,5-dione
SMILESCC1(N)CCN(c2nc(C3=C(c4c[nH]c5sccc45)C(=O)NC3=O)c3ccccc3n2)CC1
InChIInChI=1S/C24H22N6O2S/c1-24(25)7-9-30(10-8-24)23-27-16-5-3-2-4-14(16)19(28-23)18-17(20(31)29-21(18)32)15-12-26-22-13(15)6-11-33-22/h2-6,11-12,26H,7-10,25H2,1H3,(H,29,31,32)
InChIKeyDQKXJRZSGXOZIJ-UHFFFAOYSA-N
XLogP3.06
TPSA117.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.55
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[2-(4-amino-4-methylpiperidin-1-yl)quinazolin-4-yl]-4-(6H-thieno[2,3-b]pyrrol-4-yl)pyrrole-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-amino-4-methylpiperidin-1-yl)quinazolin-4-yl]-4-(6H-thieno[2,3-b]pyrrol-4-yl)pyrrole-2,5-dione?
The IUPAC name of 3-[2-(4-amino-4-methylpiperidin-1-yl)quinazolin-4-yl]-4-(6H-thieno[2,3-b]pyrrol-4-yl)pyrrole-2,5-dione (CID 58315316) is 3-[2-(4-amino-4-methylpiperidin-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-(4-amino-4-methylpiperidin-1-yl)quinazolin-4-yl]-4-(6H-thieno[2,3-b]pyrrol-4-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-[2-(4-amino-4-methylpiperidin-1-yl)quinazolin-4-yl]-4-(6H-thieno[2,3-b]pyrrol-4-yl)pyrrole-2,5-dione is CC1(N)CCN(c2nc(C3=C(c4c[nH]c5sccc45)C(=O)NC3=O)c3ccccc3n2)CC1.
What is the InChIKey of 3-[2-(4-amino-4-methylpiperidin-1-yl)quinazolin-4-yl]-4-(6H-thieno[2,3-b]pyrrol-4-yl)pyrrole-2,5-dione?
The InChIKey is DQKXJRZSGXOZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O2S/c1-24(25)7-9-30(10-8-24)23-27-16-5-3-2-4-14(16)19(28-23)18-17(20(31)29-21(18)32)15-12-26-22-13(15)6-11-33-22/h2-6,11-12,26H,7-10,25H2,1H3,(H,29,31,32).
What are the key properties of 3-[2-(4-amino-4-methylpiperidin-1-yl)quinazolin-4-yl]-4-(6H-thieno[2,3-b]pyrrol-4-yl)pyrrole-2,5-dione?
3-[2-(4-amino-4-methylpiperidin-1-yl)quinazolin-4-yl]-4-(6H-thieno[2,3-b]pyrrol-4-yl)pyrrole-2,5-dione has a molecular weight of 458.55 g/mol, XLogP of 3.06, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-amino-4-methylpiperidin-1-yl)quinazolin-4-yl]-4-(6H-thieno[2,3-b]pyrrol-4-yl)pyrrole-2,5-dione is sourced from PubChem (CID 58315316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).