methyl 2-[3-[[2-(4-amino-2-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)ethyl-methylamino]methyl]phenyl]acetate

C20H25N5O3 — CID 58551931

IUPACmethyl 2-[3-[[2-(4-amino-2-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)ethyl-methylamino]methyl]phenyl]acetate
SMILESCOC(=O)Cc1cccc(CN(C)CCN2C(=O)Cc3c(N)nc(C)nc32)c1
InChIInChI=1S/C20H25N5O3/c1-13-22-19(21)16-11-17(26)25(20(16)23-13)8-7-24(2)12-15-6-4-5-14(9-15)10-18(27)28-3/h4-6,9H,7-8,10-12H2,1-3H3,(H2,21,22,23)
InChIKeyCVPUZHKZHYIVTB-UHFFFAOYSA-N
MW383.45 g/mol
LogP1.10
Rot. Bonds7

About methyl 2-[3-[[2-(4-amino-2-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)ethyl-methylamino]methyl]phenyl]acetate

methyl 2-[3-[[2-(4-amino-2-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)ethyl-methylamino]methyl]phenyl]acetate (PubChem CID 58551931) has the molecular formula C20H25N5O3 and a molecular weight of 383.45 g/mol. Its IUPAC name is methyl 2-[3-[[2-(4-amino-2-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)ethyl-methylamino]methyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[[2-(4-amino-2-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)ethyl-methylamino]methyl]phenyl]acetate
PubChem CID58551931
Molecular FormulaC20H25N5O3
Molecular Weight383.45 g/mol
Exact Mass383.20
IUPAC Namemethyl 2-[3-[[2-(4-amino-2-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)ethyl-methylamino]methyl]phenyl]acetate
SMILESCOC(=O)Cc1cccc(CN(C)CCN2C(=O)Cc3c(N)nc(C)nc32)c1
InChIInChI=1S/C20H25N5O3/c1-13-22-19(21)16-11-17(26)25(20(16)23-13)8-7-24(2)12-15-6-4-5-14(9-15)10-18(27)28-3/h4-6,9H,7-8,10-12H2,1-3H3,(H2,21,22,23)
InChIKeyCVPUZHKZHYIVTB-UHFFFAOYSA-N
XLogP1.10
TPSA101.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[3-[[2-(4-amino-2-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)ethyl-methylamino]methyl]phenyl]acetate with MolForge

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Related Compounds

methyl 2-[3-[3-(4-amino-2-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)propylamino]phenyl]acetate
CID 58551966
methyl 2-[3-[2-(4-amino-2-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)ethylsulfamoyl]phenyl]acetate
CID 58551980
methyl 2-[3-[4-(4-amino-2-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)butyl-(2-methoxyethyl)sulfamoyl]phenyl]acetate
CID 58552066
4-amino-7-[[4-[[benzyl(methyl)amino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58129977
methyl 2-[3-[[2-(6-amino-8-methoxy-2-methylpurin-9-yl)ethylamino]methyl]phenyl]acetate
CID 58551985
methyl 2-[3-[[2-[4-[7-[[6-amino-2-butoxy-5-(methylideneamino)pyrimidin-4-yl]-(methoxymethyl)amino]heptyl]piperazin-1-yl]ethyl-methylamino]methyl]phenyl]acetate
CID 143428621
4-amino-7-[[3-(1-methoxyethenyl)phenyl]methyl]-2-pyrazol-1-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 159951330
2-[3-(2-methoxy-2-oxoethyl)phenyl]ethanethioic S-acid
CID 87853811
methyl 2-[3-(methoxymethyl)phenyl]acetate
CID 131730198
methyl 2-[3-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]acetate
CID 22985467
methyl 2-[3-(methylsulfinylmethyl)phenyl]acetate
CID 144641102
4-amino-7-[(3-ethylphenyl)methyl]-2-(pentylamino)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 163985248

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[2-(4-amino-2-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)ethyl-methylamino]methyl]phenyl]acetate?
The IUPAC name of methyl 2-[3-[[2-(4-amino-2-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)ethyl-methylamino]methyl]phenyl]acetate (CID 58551931) is methyl 2-[3-[[2-(4-amino-2-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)ethyl-methylamino]methyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[3-[[2-(4-amino-2-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)ethyl-methylamino]methyl]phenyl]acetate?
The canonical SMILES for methyl 2-[3-[[2-(4-amino-2-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)ethyl-methylamino]methyl]phenyl]acetate is COC(=O)Cc1cccc(CN(C)CCN2C(=O)Cc3c(N)nc(C)nc32)c1.
What is the InChIKey of methyl 2-[3-[[2-(4-amino-2-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)ethyl-methylamino]methyl]phenyl]acetate?
The InChIKey is CVPUZHKZHYIVTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3/c1-13-22-19(21)16-11-17(26)25(20(16)23-13)8-7-24(2)12-15-6-4-5-14(9-15)10-18(27)28-3/h4-6,9H,7-8,10-12H2,1-3H3,(H2,21,22,23).
What are the key properties of methyl 2-[3-[[2-(4-amino-2-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)ethyl-methylamino]methyl]phenyl]acetate?
methyl 2-[3-[[2-(4-amino-2-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)ethyl-methylamino]methyl]phenyl]acetate has a molecular weight of 383.45 g/mol, XLogP of 1.10, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[[2-(4-amino-2-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)ethyl-methylamino]methyl]phenyl]acetate is sourced from PubChem (CID 58551931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).