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

C25H21FN6O2S — CID 87321117

IUPAC3-[2-[4-(aziridin-1-yl)-3-fluoropiperidin-1-yl]quinazolin-4-yl]-4-(6H-thieno[2,3-b]pyrrol-4-yl)pyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2c[nH]c3sccc23)=C1c1nc(N2CCC(N3CC3)C(F)C2)nc2ccccc12
InChIInChI=1S/C25H21FN6O2S/c26-16-12-32(7-5-18(16)31-8-9-31)25-28-17-4-2-1-3-14(17)21(29-25)20-19(22(33)30-23(20)34)15-11-27-24-13(15)6-10-35-24/h1-4,6,10-11,16,18,27H,5,7-9,12H2,(H,30,33,34)
InChIKeyQABFHDHFJCSWJI-UHFFFAOYSA-N
MW488.55 g/mol
LogP2.97
Rot. Bonds4

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

3-[2-[4-(aziridin-1-yl)-3-fluoropiperidin-1-yl]quinazolin-4-yl]-4-(6H-thieno[2,3-b]pyrrol-4-yl)pyrrole-2,5-dione (PubChem CID 87321117) has the molecular formula C25H21FN6O2S and a molecular weight of 488.55 g/mol. Its IUPAC name is 3-[2-[4-(aziridin-1-yl)-3-fluoropiperidin-1-yl]quinazolin-4-yl]-4-(6H-thieno[2,3-b]pyrrol-4-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[2-[4-(aziridin-1-yl)-3-fluoropiperidin-1-yl]quinazolin-4-yl]-4-(6H-thieno[2,3-b]pyrrol-4-yl)pyrrole-2,5-dione
PubChem CID87321117
Molecular FormulaC25H21FN6O2S
Molecular Weight488.55 g/mol
Exact Mass488.14
IUPAC Name3-[2-[4-(aziridin-1-yl)-3-fluoropiperidin-1-yl]quinazolin-4-yl]-4-(6H-thieno[2,3-b]pyrrol-4-yl)pyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2c[nH]c3sccc23)=C1c1nc(N2CCC(N3CC3)C(F)C2)nc2ccccc12
InChIInChI=1S/C25H21FN6O2S/c26-16-12-32(7-5-18(16)31-8-9-31)25-28-17-4-2-1-3-14(17)21(29-25)20-19(22(33)30-23(20)34)15-11-27-24-13(15)6-10-35-24/h1-4,6,10-11,16,18,27H,5,7-9,12H2,(H,30,33,34)
InChIKeyQABFHDHFJCSWJI-UHFFFAOYSA-N
XLogP2.97
TPSA93.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.55
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(aziridin-1-yl)-3-fluoropiperidin-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-(aziridin-1-yl)-3-fluoropiperidin-1-yl]quinazolin-4-yl]-4-(6H-thieno[2,3-b]pyrrol-4-yl)pyrrole-2,5-dione (CID 87321117) is 3-[2-[4-(aziridin-1-yl)-3-fluoropiperidin-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-(aziridin-1-yl)-3-fluoropiperidin-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-(aziridin-1-yl)-3-fluoropiperidin-1-yl]quinazolin-4-yl]-4-(6H-thieno[2,3-b]pyrrol-4-yl)pyrrole-2,5-dione is O=C1NC(=O)C(c2c[nH]c3sccc23)=C1c1nc(N2CCC(N3CC3)C(F)C2)nc2ccccc12.
What is the InChIKey of 3-[2-[4-(aziridin-1-yl)-3-fluoropiperidin-1-yl]quinazolin-4-yl]-4-(6H-thieno[2,3-b]pyrrol-4-yl)pyrrole-2,5-dione?
The InChIKey is QABFHDHFJCSWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN6O2S/c26-16-12-32(7-5-18(16)31-8-9-31)25-28-17-4-2-1-3-14(17)21(29-25)20-19(22(33)30-23(20)34)15-11-27-24-13(15)6-10-35-24/h1-4,6,10-11,16,18,27H,5,7-9,12H2,(H,30,33,34).
What are the key properties of 3-[2-[4-(aziridin-1-yl)-3-fluoropiperidin-1-yl]quinazolin-4-yl]-4-(6H-thieno[2,3-b]pyrrol-4-yl)pyrrole-2,5-dione?
3-[2-[4-(aziridin-1-yl)-3-fluoropiperidin-1-yl]quinazolin-4-yl]-4-(6H-thieno[2,3-b]pyrrol-4-yl)pyrrole-2,5-dione has a molecular weight of 488.55 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(aziridin-1-yl)-3-fluoropiperidin-1-yl]quinazolin-4-yl]-4-(6H-thieno[2,3-b]pyrrol-4-yl)pyrrole-2,5-dione is sourced from PubChem (CID 87321117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).