(5S)-5-[(1E,3E)-4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]hexa-1,3,5-trienyl]-5-methylimidazolidine-2,4-dione

C31H28F2N6O5 — CID 163783599

IUPAC(5S)-5-[(1E,3E)-4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]hexa-1,3,5-trienyl]-5-methylimidazolidine-2,4-dione
SMILESC=C/C(=C\C=C\[C@]1(C)NC(=O)NC1=O)Nc1nc(-c2c(F)cccc2F)nc2c1C(=O)N(Cc1ccc(OC)cc1OC)C2
InChIInChI=1S/C31H28F2N6O5/c1-5-18(8-7-13-31(2)29(41)37-30(42)38-31)34-27-25-22(35-26(36-27)24-20(32)9-6-10-21(24)33)16-39(28(25)40)15-17-11-12-19(43-3)14-23(17)44-4/h5-14H,1,15-16H2,2-4H3,(H,34,35,36)(H2,37,38,41,42)/b13-7+,18-8+/t31-/m0/s1
InChIKeyMQRQESWFPDOILK-CESVPQHRSA-N
MW602.60 g/mol
LogP4.23
Rot. Bonds10

About (5S)-5-[(1E,3E)-4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]hexa-1,3,5-trienyl]-5-methylimidazolidine-2,4-dione

(5S)-5-[(1E,3E)-4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]hexa-1,3,5-trienyl]-5-methylimidazolidine-2,4-dione (PubChem CID 163783599) has the molecular formula C31H28F2N6O5 and a molecular weight of 602.60 g/mol. Its IUPAC name is (5S)-5-[(1E,3E)-4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]hexa-1,3,5-trienyl]-5-methylimidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-[(1E,3E)-4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]hexa-1,3,5-trienyl]-5-methylimidazolidine-2,4-dione
PubChem CID163783599
Molecular FormulaC31H28F2N6O5
Molecular Weight602.60 g/mol
Exact Mass602.21
IUPAC Name(5S)-5-[(1E,3E)-4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]hexa-1,3,5-trienyl]-5-methylimidazolidine-2,4-dione
SMILESC=C/C(=C\C=C\[C@]1(C)NC(=O)NC1=O)Nc1nc(-c2c(F)cccc2F)nc2c1C(=O)N(Cc1ccc(OC)cc1OC)C2
InChIInChI=1S/C31H28F2N6O5/c1-5-18(8-7-13-31(2)29(41)37-30(42)38-31)34-27-25-22(35-26(36-27)24-20(32)9-6-10-21(24)33)16-39(28(25)40)15-17-11-12-19(43-3)14-23(17)44-4/h5-14H,1,15-16H2,2-4H3,(H,34,35,36)(H2,37,38,41,42)/b13-7+,18-8+/t31-/m0/s1
InChIKeyMQRQESWFPDOILK-CESVPQHRSA-N
XLogP4.23
TPSA134.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.60
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (5S)-5-[(1E,3E)-4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]hexa-1,3,5-trienyl]-5-methylimidazolidine-2,4-dione with MolForge

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Related Compounds

2-(4-acetylpiperazin-1-yl)-4-[[2-methoxy-4-(trifluoromethoxy)phenyl]methylamino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 57431849
8-(2,4-dimethoxyphenyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 938100
2-(2,4-dimethoxyphenyl)-9-(2-methoxyphenyl)-8-oxo-8,9-dihydro-7H-purine-6-carboxamide
CID 5310465
Ethyl 2-[6-carbamoyl-2-(2,4-dimethoxyphenyl)-8-oxo-9-[(oxolan-2-YL)methyl]-8,9-dihydro-7H-purin-7-YL]acetate
CID 16029331
2-(2,6-Difluorophenyl)-4-[(4-methoxyphenyl)methylamino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
CID 122520349
2-(2,4-dimethoxyphenyl)-9-(3-methylphenyl)-8-oxo-7H-purine-6-carboxamide
CID 5310351
(S)-2-(2-(2,4-dimethoxyphenyl)-1-(4-fluorophenyl)-1H-benzo[d]imidazol-5-yl)-6-((2-oxopyrrolidin-3-yl)amino)pyrimidine-4-carboxamide
CID 118414547
2-(2,4-dimethoxyphenyl)-9-(2-methoxyphenyl)-7-methyl-8-oxo-8,9-dihydro-7H-purine-6-carboxamide
CID 16029303
N1-[(2,4-Dimethoxyphenyl)methyl]-N6-[(4-fluorophenyl)methyl]-6-methyl-8-oxo-7-propyl-5H,6H,7H,8H-imidazo[1,5-A]pyrazine-1,6-dicarboxamide
CID 53083951
N-[(2,4-Dimethoxyphenyl)methyl]-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-YL]piperidine-4-carboxamide
CID 91892485
2-(2,4-dimethoxyphenyl)-9-(4-fluorophenyl)-8-oxo-8,9-dihydro-7H-purine-6-carboxamide
CID 7196899
2-(2,4-dimethoxyphenyl)-9-(2-fluorophenyl)-8-oxo-8,9-dihydro-7H-purine-6-carboxamide
CID 7267785

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(1E,3E)-4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]hexa-1,3,5-trienyl]-5-methylimidazolidine-2,4-dione?
The IUPAC name of (5S)-5-[(1E,3E)-4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]hexa-1,3,5-trienyl]-5-methylimidazolidine-2,4-dione (CID 163783599) is (5S)-5-[(1E,3E)-4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]hexa-1,3,5-trienyl]-5-methylimidazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-[(1E,3E)-4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]hexa-1,3,5-trienyl]-5-methylimidazolidine-2,4-dione?
The canonical SMILES for (5S)-5-[(1E,3E)-4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]hexa-1,3,5-trienyl]-5-methylimidazolidine-2,4-dione is C=C/C(=C\C=C\[C@]1(C)NC(=O)NC1=O)Nc1nc(-c2c(F)cccc2F)nc2c1C(=O)N(Cc1ccc(OC)cc1OC)C2.
What is the InChIKey of (5S)-5-[(1E,3E)-4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]hexa-1,3,5-trienyl]-5-methylimidazolidine-2,4-dione?
The InChIKey is MQRQESWFPDOILK-CESVPQHRSA-N. The full InChI is InChI=1S/C31H28F2N6O5/c1-5-18(8-7-13-31(2)29(41)37-30(42)38-31)34-27-25-22(35-26(36-27)24-20(32)9-6-10-21(24)33)16-39(28(25)40)15-17-11-12-19(43-3)14-23(17)44-4/h5-14H,1,15-16H2,2-4H3,(H,34,35,36)(H2,37,38,41,42)/b13-7+,18-8+/t31-/m0/s1.
What are the key properties of (5S)-5-[(1E,3E)-4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]hexa-1,3,5-trienyl]-5-methylimidazolidine-2,4-dione?
(5S)-5-[(1E,3E)-4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]hexa-1,3,5-trienyl]-5-methylimidazolidine-2,4-dione has a molecular weight of 602.60 g/mol, XLogP of 4.23, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(1E,3E)-4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]hexa-1,3,5-trienyl]-5-methylimidazolidine-2,4-dione is sourced from PubChem (CID 163783599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).