4-(2-fluorophenyl)-6-(2-piperidin-1-ylethyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

C22H27FN4O2 — CID 42790571

IUPAC4-(2-fluorophenyl)-6-(2-piperidin-1-ylethyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESC=CCN1C(=O)NC(c2ccccc2F)C2=C1CN(CCN1CCCCC1)C2=O
InChIInChI=1S/C22H27FN4O2/c1-2-10-27-18-15-26(14-13-25-11-6-3-7-12-25)21(28)19(18)20(24-22(27)29)16-8-4-5-9-17(16)23/h2,4-5,8-9,20H,1,3,6-7,10-15H2,(H,24,29)
InChIKeyCIYMADDVRLNMHI-UHFFFAOYSA-N
MW398.48 g/mol
LogP2.66
Rot. Bonds6

About 4-(2-fluorophenyl)-6-(2-piperidin-1-ylethyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

4-(2-fluorophenyl)-6-(2-piperidin-1-ylethyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 42790571) has the molecular formula C22H27FN4O2 and a molecular weight of 398.48 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-6-(2-piperidin-1-ylethyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

Compound Name4-(2-fluorophenyl)-6-(2-piperidin-1-ylethyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
PubChem CID42790571
Molecular FormulaC22H27FN4O2
Molecular Weight398.48 g/mol
Exact Mass398.21
IUPAC Name4-(2-fluorophenyl)-6-(2-piperidin-1-ylethyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESC=CCN1C(=O)NC(c2ccccc2F)C2=C1CN(CCN1CCCCC1)C2=O
InChIInChI=1S/C22H27FN4O2/c1-2-10-27-18-15-26(14-13-25-11-6-3-7-12-25)21(28)19(18)20(24-22(27)29)16-8-4-5-9-17(16)23/h2,4-5,8-9,20H,1,3,6-7,10-15H2,(H,24,29)
InChIKeyCIYMADDVRLNMHI-UHFFFAOYSA-N
XLogP2.66
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(2-fluorophenyl)-6-(2-piperidin-1-ylethyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-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 4-(2-fluorophenyl)-6-(2-piperidin-1-ylethyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The IUPAC name of 4-(2-fluorophenyl)-6-(2-piperidin-1-ylethyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (CID 42790571) is 4-(2-fluorophenyl)-6-(2-piperidin-1-ylethyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.
What is the SMILES notation for 4-(2-fluorophenyl)-6-(2-piperidin-1-ylethyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The canonical SMILES for 4-(2-fluorophenyl)-6-(2-piperidin-1-ylethyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is C=CCN1C(=O)NC(c2ccccc2F)C2=C1CN(CCN1CCCCC1)C2=O.
What is the InChIKey of 4-(2-fluorophenyl)-6-(2-piperidin-1-ylethyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The InChIKey is CIYMADDVRLNMHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O2/c1-2-10-27-18-15-26(14-13-25-11-6-3-7-12-25)21(28)19(18)20(24-22(27)29)16-8-4-5-9-17(16)23/h2,4-5,8-9,20H,1,3,6-7,10-15H2,(H,24,29).
What are the key properties of 4-(2-fluorophenyl)-6-(2-piperidin-1-ylethyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
4-(2-fluorophenyl)-6-(2-piperidin-1-ylethyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 398.48 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorophenyl)-6-(2-piperidin-1-ylethyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 42790571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).