4-(4-fluorophenyl)-1-methyl-6-[2-oxo-2-[4-(2-phenylethyl)piperazin-1-yl]ethyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

C27H30FN5O3 — CID 46075524

IUPAC4-(4-fluorophenyl)-1-methyl-6-[2-oxo-2-[4-(2-phenylethyl)piperazin-1-yl]ethyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCN1C(=O)NC(c2ccc(F)cc2)C2=C1CN(CC(=O)N1CCN(CCc3ccccc3)CC1)C2=O
InChIInChI=1S/C27H30FN5O3/c1-30-22-17-33(26(35)24(22)25(29-27(30)36)20-7-9-21(28)10-8-20)18-23(34)32-15-13-31(14-16-32)12-11-19-5-3-2-4-6-19/h2-10,25H,11-18H2,1H3,(H,29,36)
InChIKeyVPIZEAJKGVEEIS-UHFFFAOYSA-N
MW491.57 g/mol
LogP2.01
Rot. Bonds6

About 4-(4-fluorophenyl)-1-methyl-6-[2-oxo-2-[4-(2-phenylethyl)piperazin-1-yl]ethyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

4-(4-fluorophenyl)-1-methyl-6-[2-oxo-2-[4-(2-phenylethyl)piperazin-1-yl]ethyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 46075524) has the molecular formula C27H30FN5O3 and a molecular weight of 491.57 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-1-methyl-6-[2-oxo-2-[4-(2-phenylethyl)piperazin-1-yl]ethyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

Compound Name4-(4-fluorophenyl)-1-methyl-6-[2-oxo-2-[4-(2-phenylethyl)piperazin-1-yl]ethyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
PubChem CID46075524
Molecular FormulaC27H30FN5O3
Molecular Weight491.57 g/mol
Exact Mass491.23
IUPAC Name4-(4-fluorophenyl)-1-methyl-6-[2-oxo-2-[4-(2-phenylethyl)piperazin-1-yl]ethyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCN1C(=O)NC(c2ccc(F)cc2)C2=C1CN(CC(=O)N1CCN(CCc3ccccc3)CC1)C2=O
InChIInChI=1S/C27H30FN5O3/c1-30-22-17-33(26(35)24(22)25(29-27(30)36)20-7-9-21(28)10-8-20)18-23(34)32-15-13-31(14-16-32)12-11-19-5-3-2-4-6-19/h2-10,25H,11-18H2,1H3,(H,29,36)
InChIKeyVPIZEAJKGVEEIS-UHFFFAOYSA-N
XLogP2.01
TPSA76.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(4-fluorophenyl)-1-methyl-6-[2-oxo-2-[4-(2-phenylethyl)piperazin-1-yl]ethyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione with MolForge

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Related Compounds

(4R)-4-(4-fluorophenyl)-1-methyl-6-[2-oxo-2-[4-(2-phenylethyl)piperazin-1-yl]ethyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 93004484
(4R)-4-(4-fluorophenyl)-1-methyl-6-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 93004476
(4S)-6-[2-[4-(2,6-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-4-(4-fluorophenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 93004481
1-methyl-4-(4-methylphenyl)-6-[2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 46075500
N-[(1S)-1,2-diphenylethyl]-2-[(4R)-4-(4-fluorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetamide
CID 93004452
(4S)-1-ethyl-4-(4-fluorophenyl)-6-(2-oxo-2-pyrrolidin-1-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 93134344
6-[(4-fluorophenyl)methyl]-4-(4-hydroxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 45498002
2-[(4S)-4-(4-fluorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-pyridin-2-ylethyl)acetamide
CID 93134564
4-(4-fluorophenyl)-1-methyl-6-(2-pyridin-2-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 4618748
(4S)-4-(4-fluorophenyl)-1-methyl-6-(pyridin-3-ylmethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7123983
1-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-2-phenylethanone
CID 110290610
6-[2-(4-methoxyphenyl)ethyl]-1-methyl-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 43995228

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-1-methyl-6-[2-oxo-2-[4-(2-phenylethyl)piperazin-1-yl]ethyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The IUPAC name of 4-(4-fluorophenyl)-1-methyl-6-[2-oxo-2-[4-(2-phenylethyl)piperazin-1-yl]ethyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (CID 46075524) is 4-(4-fluorophenyl)-1-methyl-6-[2-oxo-2-[4-(2-phenylethyl)piperazin-1-yl]ethyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.
What is the SMILES notation for 4-(4-fluorophenyl)-1-methyl-6-[2-oxo-2-[4-(2-phenylethyl)piperazin-1-yl]ethyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The canonical SMILES for 4-(4-fluorophenyl)-1-methyl-6-[2-oxo-2-[4-(2-phenylethyl)piperazin-1-yl]ethyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is CN1C(=O)NC(c2ccc(F)cc2)C2=C1CN(CC(=O)N1CCN(CCc3ccccc3)CC1)C2=O.
What is the InChIKey of 4-(4-fluorophenyl)-1-methyl-6-[2-oxo-2-[4-(2-phenylethyl)piperazin-1-yl]ethyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The InChIKey is VPIZEAJKGVEEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN5O3/c1-30-22-17-33(26(35)24(22)25(29-27(30)36)20-7-9-21(28)10-8-20)18-23(34)32-15-13-31(14-16-32)12-11-19-5-3-2-4-6-19/h2-10,25H,11-18H2,1H3,(H,29,36).
What are the key properties of 4-(4-fluorophenyl)-1-methyl-6-[2-oxo-2-[4-(2-phenylethyl)piperazin-1-yl]ethyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
4-(4-fluorophenyl)-1-methyl-6-[2-oxo-2-[4-(2-phenylethyl)piperazin-1-yl]ethyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 491.57 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-1-methyl-6-[2-oxo-2-[4-(2-phenylethyl)piperazin-1-yl]ethyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 46075524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).