2-[1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-fluorophenyl)-3-phenylpropanamide

C35H31FN4O4 — CID 46075347

IUPAC2-[1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-fluorophenyl)-3-phenylpropanamide
SMILESCCN1C(=O)NC(c2cccc(Oc3ccccc3)c2)C2=C1CN(C(Cc1ccccc1)C(=O)Nc1ccccc1F)C2=O
InChIInChI=1S/C35H31FN4O4/c1-2-39-30-22-40(29(20-23-12-5-3-6-13-23)33(41)37-28-19-10-9-18-27(28)36)34(42)31(30)32(38-35(39)43)24-14-11-17-26(21-24)44-25-15-7-4-8-16-25/h3-19,21,29,32H,2,20,22H2,1H3,(H,37,41)(H,38,43)
InChIKeyXHUPPFBFRFOGEM-UHFFFAOYSA-N
MW590.66 g/mol
LogP6.05
Rot. Bonds9

About 2-[1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-fluorophenyl)-3-phenylpropanamide

2-[1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-fluorophenyl)-3-phenylpropanamide (PubChem CID 46075347) has the molecular formula C35H31FN4O4 and a molecular weight of 590.66 g/mol. Its IUPAC name is 2-[1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-fluorophenyl)-3-phenylpropanamide.

Molecular Properties

Compound Name2-[1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-fluorophenyl)-3-phenylpropanamide
PubChem CID46075347
Molecular FormulaC35H31FN4O4
Molecular Weight590.66 g/mol
Exact Mass590.23
IUPAC Name2-[1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-fluorophenyl)-3-phenylpropanamide
SMILESCCN1C(=O)NC(c2cccc(Oc3ccccc3)c2)C2=C1CN(C(Cc1ccccc1)C(=O)Nc1ccccc1F)C2=O
InChIInChI=1S/C35H31FN4O4/c1-2-39-30-22-40(29(20-23-12-5-3-6-13-23)33(41)37-28-19-10-9-18-27(28)36)34(42)31(30)32(38-35(39)43)24-14-11-17-26(21-24)44-25-15-7-4-8-16-25/h3-19,21,29,32H,2,20,22H2,1H3,(H,37,41)(H,38,43)
InChIKeyXHUPPFBFRFOGEM-UHFFFAOYSA-N
XLogP6.05
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.66
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-fluorophenyl)-3-phenylpropanamide with MolForge

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Related Compounds

(2R)-N-(3,4-dimethylphenyl)-2-[(4S)-1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide
CID 98198181
N-cyclohexyl-2-[1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide
CID 46075344
(2R)-2-[(4S)-1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenyl-N-prop-2-enylpropanamide
CID 98185647
(2R)-2-[(4S)-1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-methyl-3-phenyl-N-propan-2-ylpropanamide
CID 98292687
N-(3,5-dimethylphenyl)-2-[1-methyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide
CID 46075376
(2R)-N-(3,5-dimethylphenyl)-2-[(4R)-1-methyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide
CID 98198316
2-[1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-4-methyl-N-(3-phenylpropyl)pentanamide
CID 46075254
(2S)-2-[(4R)-1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-4-methyl-N-(3-phenylpropyl)pentanamide
CID 98197690
(2R)-2-[(4S)-1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-methyl-N-prop-2-ynylbutanamide
CID 93004129
(4S)-1-methyl-6-[(2R)-1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl]-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 98291921
N-(4-fluorophenyl)-4-methyl-2-[1-methyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]pentanamide
CID 42818770
(4R)-1-methyl-6-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 98292503

Frequently Asked Questions

What is the IUPAC name of 2-[1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-fluorophenyl)-3-phenylpropanamide?
The IUPAC name of 2-[1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-fluorophenyl)-3-phenylpropanamide (CID 46075347) is 2-[1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-fluorophenyl)-3-phenylpropanamide.
What is the SMILES notation for 2-[1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-fluorophenyl)-3-phenylpropanamide?
The canonical SMILES for 2-[1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-fluorophenyl)-3-phenylpropanamide is CCN1C(=O)NC(c2cccc(Oc3ccccc3)c2)C2=C1CN(C(Cc1ccccc1)C(=O)Nc1ccccc1F)C2=O.
What is the InChIKey of 2-[1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-fluorophenyl)-3-phenylpropanamide?
The InChIKey is XHUPPFBFRFOGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31FN4O4/c1-2-39-30-22-40(29(20-23-12-5-3-6-13-23)33(41)37-28-19-10-9-18-27(28)36)34(42)31(30)32(38-35(39)43)24-14-11-17-26(21-24)44-25-15-7-4-8-16-25/h3-19,21,29,32H,2,20,22H2,1H3,(H,37,41)(H,38,43).
What are the key properties of 2-[1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-fluorophenyl)-3-phenylpropanamide?
2-[1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-fluorophenyl)-3-phenylpropanamide has a molecular weight of 590.66 g/mol, XLogP of 6.05, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-ethyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-fluorophenyl)-3-phenylpropanamide is sourced from PubChem (CID 46075347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).