2-[5-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]pyrimidin-2-yl]-N-ethylacetamide

C21H18F2N6O2 — CID 149359079

IUPAC2-[5-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]pyrimidin-2-yl]-N-ethylacetamide
SMILESCCNC(=O)Cc1ncc(Cc2nc(-c3c(F)cccc3F)nc3c2C(=O)NC3)cn1
InChIInChI=1S/C21H18F2N6O2/c1-2-24-17(30)7-16-25-8-11(9-26-16)6-14-19-15(10-27-21(19)31)29-20(28-14)18-12(22)4-3-5-13(18)23/h3-5,8-9H,2,6-7,10H2,1H3,(H,24,30)(H,27,31)
InChIKeyYHNZNOOQLCTIHO-UHFFFAOYSA-N
MW424.41 g/mol
LogP1.72
Rot. Bonds6

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

2-[5-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]pyrimidin-2-yl]-N-ethylacetamide (PubChem CID 149359079) has the molecular formula C21H18F2N6O2 and a molecular weight of 424.41 g/mol. Its IUPAC name is 2-[5-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]pyrimidin-2-yl]-N-ethylacetamide.

Molecular Properties

Compound Name2-[5-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]pyrimidin-2-yl]-N-ethylacetamide
PubChem CID149359079
Molecular FormulaC21H18F2N6O2
Molecular Weight424.41 g/mol
Exact Mass424.15
IUPAC Name2-[5-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]pyrimidin-2-yl]-N-ethylacetamide
SMILESCCNC(=O)Cc1ncc(Cc2nc(-c3c(F)cccc3F)nc3c2C(=O)NC3)cn1
InChIInChI=1S/C21H18F2N6O2/c1-2-24-17(30)7-16-25-8-11(9-26-16)6-14-19-15(10-27-21(19)31)29-20(28-14)18-12(22)4-3-5-13(18)23/h3-5,8-9H,2,6-7,10H2,1H3,(H,24,30)(H,27,31)
InChIKeyYHNZNOOQLCTIHO-UHFFFAOYSA-N
XLogP1.72
TPSA109.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]pyrazol-1-yl]-N-ethylacetamide
CID 140689215
2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]-N-ethyl-2-methylpropanamide
CID 157410146
4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]benzoic acid
CID 147807966
(2R)-2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]propanoic acid;2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]propanoic acid
CID 157239592
2-(2,6-difluorophenyl)-4-[[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
CID 159123774
2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]methyl]phenyl]-N-ethyl-2-methylpropanamide
CID 140736358
2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]amino]phenyl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide
CID 118347875
4-amino-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
CID 118347986
2-(2,6-difluorophenyl)-4-[[5-(2-oxopropyl)-2-pyridinyl]methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
CID 159404659
4-[[4-(1-cyclobutyl-2-oxopyrrolidin-3-yl)phenyl]methyl]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
CID 147263794
(2S)-2-[4-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]-2,4-dimethyl-1,4-benzoxazin-3-one
CID 140736319
4-[[(Z)-but-2-enyl]amino]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
CID 167133484

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]pyrimidin-2-yl]-N-ethylacetamide?
The IUPAC name of 2-[5-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]pyrimidin-2-yl]-N-ethylacetamide (CID 149359079) is 2-[5-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]pyrimidin-2-yl]-N-ethylacetamide.
What is the SMILES notation for 2-[5-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]pyrimidin-2-yl]-N-ethylacetamide?
The canonical SMILES for 2-[5-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]pyrimidin-2-yl]-N-ethylacetamide is CCNC(=O)Cc1ncc(Cc2nc(-c3c(F)cccc3F)nc3c2C(=O)NC3)cn1.
What is the InChIKey of 2-[5-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]pyrimidin-2-yl]-N-ethylacetamide?
The InChIKey is YHNZNOOQLCTIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N6O2/c1-2-24-17(30)7-16-25-8-11(9-26-16)6-14-19-15(10-27-21(19)31)29-20(28-14)18-12(22)4-3-5-13(18)23/h3-5,8-9H,2,6-7,10H2,1H3,(H,24,30)(H,27,31).
What are the key properties of 2-[5-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]pyrimidin-2-yl]-N-ethylacetamide?
2-[5-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]pyrimidin-2-yl]-N-ethylacetamide has a molecular weight of 424.41 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]pyrimidin-2-yl]-N-ethylacetamide is sourced from PubChem (CID 149359079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).