2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-(methoxyamino)-7H-pyrrolo[3,4-d]pyrimidin-5-one

C22H20F2N4O4 — CID 144913241

IUPAC2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-(methoxyamino)-7H-pyrrolo[3,4-d]pyrimidin-5-one
SMILESCONc1nc(-c2c(F)cccc2F)nc2c1C(=O)N(Cc1ccc(OC)cc1OC)C2
InChIInChI=1S/C22H20F2N4O4/c1-30-13-8-7-12(17(9-13)31-2)10-28-11-16-19(22(28)29)21(27-32-3)26-20(25-16)18-14(23)5-4-6-15(18)24/h4-9H,10-11H2,1-3H3,(H,25,26,27)
InChIKeyXOFSMJPCAIENHV-UHFFFAOYSA-N
MW442.42 g/mol
LogP3.57
Rot. Bonds7

About 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-(methoxyamino)-7H-pyrrolo[3,4-d]pyrimidin-5-one

2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-(methoxyamino)-7H-pyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 144913241) has the molecular formula C22H20F2N4O4 and a molecular weight of 442.42 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-(methoxyamino)-7H-pyrrolo[3,4-d]pyrimidin-5-one.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-(methoxyamino)-7H-pyrrolo[3,4-d]pyrimidin-5-one
PubChem CID144913241
Molecular FormulaC22H20F2N4O4
Molecular Weight442.42 g/mol
Exact Mass442.15
IUPAC Name2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-(methoxyamino)-7H-pyrrolo[3,4-d]pyrimidin-5-one
SMILESCONc1nc(-c2c(F)cccc2F)nc2c1C(=O)N(Cc1ccc(OC)cc1OC)C2
InChIInChI=1S/C22H20F2N4O4/c1-30-13-8-7-12(17(9-13)31-2)10-28-11-16-19(22(28)29)21(27-32-3)26-20(25-16)18-14(23)5-4-6-15(18)24/h4-9H,10-11H2,1-3H3,(H,25,26,27)
InChIKeyXOFSMJPCAIENHV-UHFFFAOYSA-N
XLogP3.57
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.42
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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
2-(2,6-Difluorophenyl)-4-(4-methoxyanilino)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
CID 118348149
2-(2,4-dimethoxyphenyl)-9-(2-methoxyphenyl)-8-oxo-8,9-dihydro-7H-purine-6-carboxamide
CID 5310465
N-[2-(2,4-dimethoxyphenyl)ethyl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
CID 16023585
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
N-[(2,4-Dimethoxyphenyl)methyl]-4-methyl-2-(pyrrolidin-1-YL)pyrimidine-5-carboxamide
CID 16028235
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
2,4-Diamino-6-(3,5-dimethoxy-4-methylbenzyl)-5,6-dihydro-7h-pyrrolo[3,4-d]pyrimidin-7-one
CID 272235

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-(methoxyamino)-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The IUPAC name of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-(methoxyamino)-7H-pyrrolo[3,4-d]pyrimidin-5-one (CID 144913241) is 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-(methoxyamino)-7H-pyrrolo[3,4-d]pyrimidin-5-one.
What is the SMILES notation for 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-(methoxyamino)-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The canonical SMILES for 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-(methoxyamino)-7H-pyrrolo[3,4-d]pyrimidin-5-one is CONc1nc(-c2c(F)cccc2F)nc2c1C(=O)N(Cc1ccc(OC)cc1OC)C2.
What is the InChIKey of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-(methoxyamino)-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The InChIKey is XOFSMJPCAIENHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N4O4/c1-30-13-8-7-12(17(9-13)31-2)10-28-11-16-19(22(28)29)21(27-32-3)26-20(25-16)18-14(23)5-4-6-15(18)24/h4-9H,10-11H2,1-3H3,(H,25,26,27).
What are the key properties of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-(methoxyamino)-7H-pyrrolo[3,4-d]pyrimidin-5-one?
2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-(methoxyamino)-7H-pyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 442.42 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-(methoxyamino)-7H-pyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 144913241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).