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

C19H23N5O3 — CID 58551966

IUPACmethyl 2-[3-[3-(4-amino-2-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)propylamino]phenyl]acetate
SMILESCOC(=O)Cc1cccc(NCCCN2C(=O)Cc3c(N)nc(C)nc32)c1
InChIInChI=1S/C19H23N5O3/c1-12-22-18(20)15-11-16(25)24(19(15)23-12)8-4-7-21-14-6-3-5-13(9-14)10-17(26)27-2/h3,5-6,9,21H,4,7-8,10-11H2,1-2H3,(H2,20,22,23)
InChIKeyKYCIBVUXNPORAW-UHFFFAOYSA-N
MW369.43 g/mol
LogP1.47
Rot. Bonds7

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

methyl 2-[3-[3-(4-amino-2-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)propylamino]phenyl]acetate (PubChem CID 58551966) has the molecular formula C19H23N5O3 and a molecular weight of 369.43 g/mol. Its IUPAC name is methyl 2-[3-[3-(4-amino-2-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)propylamino]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[3-(4-amino-2-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)propylamino]phenyl]acetate
PubChem CID58551966
Molecular FormulaC19H23N5O3
Molecular Weight369.43 g/mol
Exact Mass369.18
IUPAC Namemethyl 2-[3-[3-(4-amino-2-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)propylamino]phenyl]acetate
SMILESCOC(=O)Cc1cccc(NCCCN2C(=O)Cc3c(N)nc(C)nc32)c1
InChIInChI=1S/C19H23N5O3/c1-12-22-18(20)15-11-16(25)24(19(15)23-12)8-4-7-21-14-6-3-5-13(9-14)10-17(26)27-2/h3,5-6,9,21H,4,7-8,10-11H2,1-2H3,(H2,20,22,23)
InChIKeyKYCIBVUXNPORAW-UHFFFAOYSA-N
XLogP1.47
TPSA110.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

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-[[2-(4-amino-2-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)ethyl-methylamino]methyl]phenyl]acetate
CID 58551931
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-[(3-ethylphenyl)methyl]-2-(pentylamino)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 163985248
methyl 2-[3-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethylamino]phenyl]acetate
CID 58551943
methyl 2-[3-[[(2R)-2-aminopropyl]amino]phenyl]acetate
CID 54091562
methyl 2-[3-[[2-(6-amino-8-methoxy-2-methylpurin-9-yl)ethylamino]methyl]phenyl]acetate
CID 58551985
methyl 2-[3-[(1-methylbenzimidazol-2-yl)methylamino]phenyl]acetate
CID 75518351
methyl 2-[3-[(6-cyano-2-pyridinyl)amino]phenyl]acetate
CID 133416630
methyl 2-[3-(naphthalene-2-carbonylamino)phenyl]acetate
CID 70091613
4-amino-7-[[3-(1-methoxyethenyl)phenyl]methyl]-2-pyrazol-1-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 159951330
ethyl 3-(3-ethylanilino)propanoate
CID 43365421

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[3-(4-amino-2-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)propylamino]phenyl]acetate?
The IUPAC name of methyl 2-[3-[3-(4-amino-2-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)propylamino]phenyl]acetate (CID 58551966) is methyl 2-[3-[3-(4-amino-2-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)propylamino]phenyl]acetate.
What is the SMILES notation for methyl 2-[3-[3-(4-amino-2-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)propylamino]phenyl]acetate?
The canonical SMILES for methyl 2-[3-[3-(4-amino-2-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)propylamino]phenyl]acetate is COC(=O)Cc1cccc(NCCCN2C(=O)Cc3c(N)nc(C)nc32)c1.
What is the InChIKey of methyl 2-[3-[3-(4-amino-2-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)propylamino]phenyl]acetate?
The InChIKey is KYCIBVUXNPORAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O3/c1-12-22-18(20)15-11-16(25)24(19(15)23-12)8-4-7-21-14-6-3-5-13(9-14)10-17(26)27-2/h3,5-6,9,21H,4,7-8,10-11H2,1-2H3,(H2,20,22,23).
What are the key properties of methyl 2-[3-[3-(4-amino-2-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)propylamino]phenyl]acetate?
methyl 2-[3-[3-(4-amino-2-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)propylamino]phenyl]acetate has a molecular weight of 369.43 g/mol, XLogP of 1.47, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[3-(4-amino-2-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)propylamino]phenyl]acetate is sourced from PubChem (CID 58551966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).