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

C25H23FN6O2S — CID 67240016

IUPAC3-[2-(4-amino-4-ethyl-3-fluoropiperidin-1-yl)quinazolin-4-yl]-4-(4H-thieno[3,2-b]pyrrol-6-yl)pyrrole-2,5-dione
SMILESCCC1(N)CCN(c2nc(C3=C(c4c[nH]c5ccsc45)C(=O)NC3=O)c3ccccc3n2)CC1F
InChIInChI=1S/C25H23FN6O2S/c1-2-25(27)8-9-32(12-17(25)26)24-29-15-6-4-3-5-13(15)20(30-24)19-18(22(33)31-23(19)34)14-11-28-16-7-10-35-21(14)16/h3-7,10-11,17,28H,2,8-9,12,27H2,1H3,(H,31,33,34)
InChIKeyWQYZPJBILZFEPY-UHFFFAOYSA-N
MW490.56 g/mol
LogP3.40
Rot. Bonds4

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

3-[2-(4-amino-4-ethyl-3-fluoropiperidin-1-yl)quinazolin-4-yl]-4-(4H-thieno[3,2-b]pyrrol-6-yl)pyrrole-2,5-dione (PubChem CID 67240016) has the molecular formula C25H23FN6O2S and a molecular weight of 490.56 g/mol. Its IUPAC name is 3-[2-(4-amino-4-ethyl-3-fluoropiperidin-1-yl)quinazolin-4-yl]-4-(4H-thieno[3,2-b]pyrrol-6-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[2-(4-amino-4-ethyl-3-fluoropiperidin-1-yl)quinazolin-4-yl]-4-(4H-thieno[3,2-b]pyrrol-6-yl)pyrrole-2,5-dione
PubChem CID67240016
Molecular FormulaC25H23FN6O2S
Molecular Weight490.56 g/mol
Exact Mass490.16
IUPAC Name3-[2-(4-amino-4-ethyl-3-fluoropiperidin-1-yl)quinazolin-4-yl]-4-(4H-thieno[3,2-b]pyrrol-6-yl)pyrrole-2,5-dione
SMILESCCC1(N)CCN(c2nc(C3=C(c4c[nH]c5ccsc45)C(=O)NC3=O)c3ccccc3n2)CC1F
InChIInChI=1S/C25H23FN6O2S/c1-2-25(27)8-9-32(12-17(25)26)24-29-15-6-4-3-5-13(15)20(30-24)19-18(22(33)31-23(19)34)14-11-28-16-7-10-35-21(14)16/h3-7,10-11,17,28H,2,8-9,12,27H2,1H3,(H,31,33,34)
InChIKeyWQYZPJBILZFEPY-UHFFFAOYSA-N
XLogP3.40
TPSA117.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-amino-4-ethyl-3-fluoropiperidin-1-yl)quinazolin-4-yl]-4-(4H-thieno[3,2-b]pyrrol-6-yl)pyrrole-2,5-dione?
The IUPAC name of 3-[2-(4-amino-4-ethyl-3-fluoropiperidin-1-yl)quinazolin-4-yl]-4-(4H-thieno[3,2-b]pyrrol-6-yl)pyrrole-2,5-dione (CID 67240016) is 3-[2-(4-amino-4-ethyl-3-fluoropiperidin-1-yl)quinazolin-4-yl]-4-(4H-thieno[3,2-b]pyrrol-6-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[2-(4-amino-4-ethyl-3-fluoropiperidin-1-yl)quinazolin-4-yl]-4-(4H-thieno[3,2-b]pyrrol-6-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-[2-(4-amino-4-ethyl-3-fluoropiperidin-1-yl)quinazolin-4-yl]-4-(4H-thieno[3,2-b]pyrrol-6-yl)pyrrole-2,5-dione is CCC1(N)CCN(c2nc(C3=C(c4c[nH]c5ccsc45)C(=O)NC3=O)c3ccccc3n2)CC1F.
What is the InChIKey of 3-[2-(4-amino-4-ethyl-3-fluoropiperidin-1-yl)quinazolin-4-yl]-4-(4H-thieno[3,2-b]pyrrol-6-yl)pyrrole-2,5-dione?
The InChIKey is WQYZPJBILZFEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN6O2S/c1-2-25(27)8-9-32(12-17(25)26)24-29-15-6-4-3-5-13(15)20(30-24)19-18(22(33)31-23(19)34)14-11-28-16-7-10-35-21(14)16/h3-7,10-11,17,28H,2,8-9,12,27H2,1H3,(H,31,33,34).
What are the key properties of 3-[2-(4-amino-4-ethyl-3-fluoropiperidin-1-yl)quinazolin-4-yl]-4-(4H-thieno[3,2-b]pyrrol-6-yl)pyrrole-2,5-dione?
3-[2-(4-amino-4-ethyl-3-fluoropiperidin-1-yl)quinazolin-4-yl]-4-(4H-thieno[3,2-b]pyrrol-6-yl)pyrrole-2,5-dione has a molecular weight of 490.56 g/mol, XLogP of 3.40, 4 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-ethyl-3-fluoropiperidin-1-yl)quinazolin-4-yl]-4-(4H-thieno[3,2-b]pyrrol-6-yl)pyrrole-2,5-dione is sourced from PubChem (CID 67240016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).