ethyl 3-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoate

C16H16N4O2 — CID 110430634

IUPACethyl 3-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoate
SMILESCCOC(=O)c1cccc(Nc2ncnc3[nH]c(C)cc23)c1
InChIInChI=1S/C16H16N4O2/c1-3-22-16(21)11-5-4-6-12(8-11)20-15-13-7-10(2)19-14(13)17-9-18-15/h4-9H,3H2,1-2H3,(H2,17,18,19,20)
InChIKeyPUTMJGTVIHFBRL-UHFFFAOYSA-N
MW296.33 g/mol
LogP3.19
Rot. Bonds4

About ethyl 3-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoate

ethyl 3-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoate (PubChem CID 110430634) has the molecular formula C16H16N4O2 and a molecular weight of 296.33 g/mol. Its IUPAC name is ethyl 3-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoate
PubChem CID110430634
Molecular FormulaC16H16N4O2
Molecular Weight296.33 g/mol
Exact Mass296.13
IUPAC Nameethyl 3-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoate
SMILESCCOC(=O)c1cccc(Nc2ncnc3[nH]c(C)cc23)c1
InChIInChI=1S/C16H16N4O2/c1-3-22-16(21)11-5-4-6-12(8-11)20-15-13-7-10(2)19-14(13)17-9-18-15/h4-9H,3H2,1-2H3,(H2,17,18,19,20)
InChIKeyPUTMJGTVIHFBRL-UHFFFAOYSA-N
XLogP3.19
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 3-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoate with MolForge

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Related Compounds

ethyl 3-[[5-amino-6-(4-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate
CID 19146402
ethyl 3-[4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoate
CID 23282776
ethyl 3-[(6-anilino-5-nitropyrimidin-4-yl)amino]benzoate
CID 22531852
ethyl 3-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]benzoate
CID 23487418
ethyl 3-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 23487216
ethyl 3-[[5-nitro-6-(2-phenylhydrazinyl)pyrimidin-4-yl]amino]benzoate
CID 22526727
ethyl 3-[[5-amino-6-[(2-chloro-3-pyridinyl)amino]pyrimidin-4-yl]amino]benzoate
CID 19153439
ethyl 3-[[5-amino-6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 19150572
ethyl 3-[(6-naphthalen-1-yloxy-5-nitropyrimidin-4-yl)amino]benzoate
CID 23480002
ethyl 3-[[5-amino-6-[4-(diethylsulfamoyl)anilino]pyrimidin-4-yl]amino]benzoate
CID 19145358
ethyl 3-[[6-(4-methoxyanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22533444
ethyl 3-[[5-amino-6-[2-(furan-2-carbonyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate
CID 19152054

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoate?
The IUPAC name of ethyl 3-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoate (CID 110430634) is ethyl 3-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoate.
What is the SMILES notation for ethyl 3-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoate?
The canonical SMILES for ethyl 3-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoate is CCOC(=O)c1cccc(Nc2ncnc3[nH]c(C)cc23)c1.
What is the InChIKey of ethyl 3-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoate?
The InChIKey is PUTMJGTVIHFBRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2/c1-3-22-16(21)11-5-4-6-12(8-11)20-15-13-7-10(2)19-14(13)17-9-18-15/h4-9H,3H2,1-2H3,(H2,17,18,19,20).
What are the key properties of ethyl 3-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoate?
ethyl 3-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoate has a molecular weight of 296.33 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoate is sourced from PubChem (CID 110430634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).