methyl 4-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoate

C17H18N4O2 — CID 18984529

IUPACmethyl 4-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoate
SMILESCOC(=O)c1ccc(CCCc2c[nH]c3ncnc(N)c23)cc1
InChIInChI=1S/C17H18N4O2/c1-23-17(22)12-7-5-11(6-8-12)3-2-4-13-9-19-16-14(13)15(18)20-10-21-16/h5-10H,2-4H2,1H3,(H3,18,19,20,21)
InChIKeyRVPUOMWBNHBYKH-UHFFFAOYSA-N
MW310.36 g/mol
LogP2.50
Rot. Bonds5

About methyl 4-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoate

methyl 4-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoate (PubChem CID 18984529) has the molecular formula C17H18N4O2 and a molecular weight of 310.36 g/mol. Its IUPAC name is methyl 4-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoate
PubChem CID18984529
Molecular FormulaC17H18N4O2
Molecular Weight310.36 g/mol
Exact Mass310.14
IUPAC Namemethyl 4-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoate
SMILESCOC(=O)c1ccc(CCCc2c[nH]c3ncnc(N)c23)cc1
InChIInChI=1S/C17H18N4O2/c1-23-17(22)12-7-5-11(6-8-12)3-2-4-13-9-19-16-14(13)15(18)20-10-21-16/h5-10H,2-4H2,1H3,(H3,18,19,20,21)
InChIKeyRVPUOMWBNHBYKH-UHFFFAOYSA-N
XLogP2.50
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 4-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoate with MolForge

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Related Compounds

methyl 4-[3-(4-methoxycarbonylphenyl)propyl]benzoate
CID 4063050
benzyl 4-[3-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoate
CID 18985260
methyl 4-[2-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoate
CID 67940651
methyl 4-[3-(4-fluorophenyl)propyl]benzoate
CID 58531347
5-(3-methylbutyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 150586957
methyl 2-amino-4-[3-(4-methoxycarbonylphenyl)propyl]furan-3-carboxylate
CID 19788710
methyl 4-[[(2S)-2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-3-methoxy-3-oxopropoxy]methyl]benzoate
CID 139698945
3-(4-methoxycarbonylphenyl)propylazanium
CID 154715672
methyl 4-[3-(2-ethyl-5-hydroxyphenyl)propyl]benzoate
CID 67764675
ethyl 4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethoxy]benzoate
CID 67755865
diethyl (2S)-2-[[5-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]thiophene-2-carbonyl]amino]pentanedioate
CID 15341974
methyl 4-(aminomethyl)benzoate;molecular hydrogen
CID 143345470

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoate?
The IUPAC name of methyl 4-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoate (CID 18984529) is methyl 4-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoate.
What is the SMILES notation for methyl 4-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoate?
The canonical SMILES for methyl 4-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoate is COC(=O)c1ccc(CCCc2c[nH]c3ncnc(N)c23)cc1.
What is the InChIKey of methyl 4-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoate?
The InChIKey is RVPUOMWBNHBYKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2/c1-23-17(22)12-7-5-11(6-8-12)3-2-4-13-9-19-16-14(13)15(18)20-10-21-16/h5-10H,2-4H2,1H3,(H3,18,19,20,21).
What are the key properties of methyl 4-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoate?
methyl 4-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoate has a molecular weight of 310.36 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoate is sourced from PubChem (CID 18984529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).