methyl 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]propanoate

C22H18F2N4O3 — CID 118341753

IUPACmethyl 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]propanoate
SMILESCOC(=O)C(C)c1ccc(Nc2nc(-c3c(F)cccc3F)nc3c2C(=O)NC3)cc1
InChIInChI=1S/C22H18F2N4O3/c1-11(22(30)31-2)12-6-8-13(9-7-12)26-20-18-16(10-25-21(18)29)27-19(28-20)17-14(23)4-3-5-15(17)24/h3-9,11H,10H2,1-2H3,(H,25,29)(H,26,27,28)
InChIKeyHCFHISADOYJYFZ-UHFFFAOYSA-N
MW424.41 g/mol
LogP3.69
Rot. Bonds5

About methyl 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]propanoate

methyl 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]propanoate (PubChem CID 118341753) has the molecular formula C22H18F2N4O3 and a molecular weight of 424.41 g/mol. Its IUPAC name is methyl 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]propanoate
PubChem CID118341753
Molecular FormulaC22H18F2N4O3
Molecular Weight424.41 g/mol
Exact Mass424.13
IUPAC Namemethyl 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]propanoate
SMILESCOC(=O)C(C)c1ccc(Nc2nc(-c3c(F)cccc3F)nc3c2C(=O)NC3)cc1
InChIInChI=1S/C22H18F2N4O3/c1-11(22(30)31-2)12-6-8-13(9-7-12)26-20-18-16(10-25-21(18)29)27-19(28-20)17-14(23)4-3-5-15(17)24/h3-9,11H,10H2,1-2H3,(H,25,29)(H,26,27,28)
InChIKeyHCFHISADOYJYFZ-UHFFFAOYSA-N
XLogP3.69
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-[2-[4-(2,2-Difluoroethyl)piperazin-1-yl]-2-oxoethyl]anilino]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
CID 118341344
2-(2,6-Difluorophenyl)-4-[4-(2-oxopyrrolidin-3-yl)anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
CID 118341392
2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-ethyl-2-hydroxypropanamide
CID 122507161
2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-ethylacetamide
CID 91864575
2-(2,6-Difluorophenyl)-4-[4-(2-morpholin-4-yl-2-oxoethyl)anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
CID 118341351
2-(2,6-Difluorophenyl)-4-[4-(2-oxopiperidin-3-yl)anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
CID 118341357
2-(2,6-Difluorophenyl)-4-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
CID 118341437
2-[4-[(5-oxo-2-phenyl-7,8-dihydro-6H-pyrido[4,3-d]pyrimidin-4-yl)amino]phenyl]acetic acid
CID 72697150
2-(2,6-difluorophenyl)-4-[4-[(3S)-3-methyl-1-(oxan-4-yl)-2-oxopyrrolidin-3-yl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
CID 118341335
Methyl 2-[6-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]acetate
CID 118341341
2-[4-[[2-(3,5-Difluoro-4-pyridinyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetic acid
CID 118341343
2-(2,6-Difluorophenyl)-4-[4-(5,5-dimethyl-2-oxopyrrolidin-3-yl)anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
CID 118341349

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]propanoate?
The IUPAC name of methyl 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]propanoate (CID 118341753) is methyl 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]propanoate.
What is the SMILES notation for methyl 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]propanoate?
The canonical SMILES for methyl 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]propanoate is COC(=O)C(C)c1ccc(Nc2nc(-c3c(F)cccc3F)nc3c2C(=O)NC3)cc1.
What is the InChIKey of methyl 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]propanoate?
The InChIKey is HCFHISADOYJYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N4O3/c1-11(22(30)31-2)12-6-8-13(9-7-12)26-20-18-16(10-25-21(18)29)27-19(28-20)17-14(23)4-3-5-15(17)24/h3-9,11H,10H2,1-2H3,(H,25,29)(H,26,27,28).
What are the key properties of methyl 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]propanoate?
methyl 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]propanoate has a molecular weight of 424.41 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]propanoate is sourced from PubChem (CID 118341753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).