2-amino-6-(3-fluorobenzoyl)-3-methyl-7a-thiophen-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one

C18H17FN4O2S — CID 15947376

IUPAC2-amino-6-(3-fluorobenzoyl)-3-methyl-7a-thiophen-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one
SMILESCN1C(=O)C2CN(C(=O)c3cccc(F)c3)CC2(c2cccs2)N=C1N
InChIInChI=1S/C18H17FN4O2S/c1-22-16(25)13-9-23(15(24)11-4-2-5-12(19)8-11)10-18(13,21-17(22)20)14-6-3-7-26-14/h2-8,13H,9-10H2,1H3,(H2,20,21)
InChIKeyUFJZVOXACCWPDA-UHFFFAOYSA-N
MW372.43 g/mol
LogP1.64
Rot. Bonds2

About 2-amino-6-(3-fluorobenzoyl)-3-methyl-7a-thiophen-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one

2-amino-6-(3-fluorobenzoyl)-3-methyl-7a-thiophen-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one (PubChem CID 15947376) has the molecular formula C18H17FN4O2S and a molecular weight of 372.43 g/mol. Its IUPAC name is 2-amino-6-(3-fluorobenzoyl)-3-methyl-7a-thiophen-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-amino-6-(3-fluorobenzoyl)-3-methyl-7a-thiophen-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one
PubChem CID15947376
Molecular FormulaC18H17FN4O2S
Molecular Weight372.43 g/mol
Exact Mass372.11
IUPAC Name2-amino-6-(3-fluorobenzoyl)-3-methyl-7a-thiophen-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one
SMILESCN1C(=O)C2CN(C(=O)c3cccc(F)c3)CC2(c2cccs2)N=C1N
InChIInChI=1S/C18H17FN4O2S/c1-22-16(25)13-9-23(15(24)11-4-2-5-12(19)8-11)10-18(13,21-17(22)20)14-6-3-7-26-14/h2-8,13H,9-10H2,1H3,(H2,20,21)
InChIKeyUFJZVOXACCWPDA-UHFFFAOYSA-N
XLogP1.64
TPSA79.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-amino-6-(3-fluorobenzoyl)-3-methyl-7a-thiophen-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one 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 2-amino-6-(3-fluorobenzoyl)-3-methyl-7a-thiophen-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-amino-6-(3-fluorobenzoyl)-3-methyl-7a-thiophen-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one (CID 15947376) is 2-amino-6-(3-fluorobenzoyl)-3-methyl-7a-thiophen-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-amino-6-(3-fluorobenzoyl)-3-methyl-7a-thiophen-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-amino-6-(3-fluorobenzoyl)-3-methyl-7a-thiophen-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one is CN1C(=O)C2CN(C(=O)c3cccc(F)c3)CC2(c2cccs2)N=C1N.
What is the InChIKey of 2-amino-6-(3-fluorobenzoyl)-3-methyl-7a-thiophen-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one?
The InChIKey is UFJZVOXACCWPDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O2S/c1-22-16(25)13-9-23(15(24)11-4-2-5-12(19)8-11)10-18(13,21-17(22)20)14-6-3-7-26-14/h2-8,13H,9-10H2,1H3,(H2,20,21).
What are the key properties of 2-amino-6-(3-fluorobenzoyl)-3-methyl-7a-thiophen-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one?
2-amino-6-(3-fluorobenzoyl)-3-methyl-7a-thiophen-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one has a molecular weight of 372.43 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(3-fluorobenzoyl)-3-methyl-7a-thiophen-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 15947376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).