methyl 4-[3-(2,4-diaminopyrrolo[3,2-d]pyrimidin-5-yl)propyl]benzoate

C17H19N5O2 — CID 57042464

IUPACmethyl 4-[3-(2,4-diaminopyrrolo[3,2-d]pyrimidin-5-yl)propyl]benzoate
SMILESCOC(=O)c1ccc(CCCn2ccc3nc(N)nc(N)c32)cc1
InChIInChI=1S/C17H19N5O2/c1-24-16(23)12-6-4-11(5-7-12)3-2-9-22-10-8-13-14(22)15(18)21-17(19)20-13/h4-8,10H,2-3,9H2,1H3,(H4,18,19,20,21)
InChIKeyOKDABFWYMWTHCL-UHFFFAOYSA-N
MW325.37 g/mol
LogP2.02
Rot. Bonds5

About methyl 4-[3-(2,4-diaminopyrrolo[3,2-d]pyrimidin-5-yl)propyl]benzoate

methyl 4-[3-(2,4-diaminopyrrolo[3,2-d]pyrimidin-5-yl)propyl]benzoate (PubChem CID 57042464) has the molecular formula C17H19N5O2 and a molecular weight of 325.37 g/mol. Its IUPAC name is methyl 4-[3-(2,4-diaminopyrrolo[3,2-d]pyrimidin-5-yl)propyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(2,4-diaminopyrrolo[3,2-d]pyrimidin-5-yl)propyl]benzoate
PubChem CID57042464
Molecular FormulaC17H19N5O2
Molecular Weight325.37 g/mol
Exact Mass325.15
IUPAC Namemethyl 4-[3-(2,4-diaminopyrrolo[3,2-d]pyrimidin-5-yl)propyl]benzoate
SMILESCOC(=O)c1ccc(CCCn2ccc3nc(N)nc(N)c32)cc1
InChIInChI=1S/C17H19N5O2/c1-24-16(23)12-6-4-11(5-7-12)3-2-9-22-10-8-13-14(22)15(18)21-17(19)20-13/h4-8,10H,2-3,9H2,1H3,(H4,18,19,20,21)
InChIKeyOKDABFWYMWTHCL-UHFFFAOYSA-N
XLogP2.02
TPSA109.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 4-[3-(2,4-diaminopyrrolo[3,2-d]pyrimidin-5-yl)propyl]benzoate with MolForge

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Related Compounds

(2R)-2-[[4-[3-(2,4-diaminopyrrolo[3,2-d]pyrimidin-5-yl)propyl]benzoyl]amino]pentanedioic acid
CID 67625890
methyl 4-[3-(4-methoxycarbonylphenyl)propyl]benzoate
CID 4063050
3-(4-methoxycarbonylphenyl)propylazanium
CID 154715672
methyl 4-(3-pyrrolidin-1-ylpropyl)benzoate
CID 10658147
methyl 4-[3-(4-fluorophenyl)propyl]benzoate
CID 58531347
methyl 4-[(2,6-diaminopurin-9-yl)methyl]benzoate
CID 86187446
methyl 4-hex-5-enylbenzoate
CID 15527474
(2R)-2-[[5-[2-(2,4-diaminopyrrolo[3,2-d]pyrimidin-5-yl)ethyl]furan-2-carbonyl]amino]pentanedioic acid
CID 67626869
[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl 4-methoxybenzoate
CID 142797319
methyl 4-[(E)-5-methoxypent-4-enyl]benzoate
CID 11085712
2-(4-methoxycarbonylphenyl)ethanesulfonic acid
CID 46835733
methyl 4-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoate
CID 18984529

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(2,4-diaminopyrrolo[3,2-d]pyrimidin-5-yl)propyl]benzoate?
The IUPAC name of methyl 4-[3-(2,4-diaminopyrrolo[3,2-d]pyrimidin-5-yl)propyl]benzoate (CID 57042464) is methyl 4-[3-(2,4-diaminopyrrolo[3,2-d]pyrimidin-5-yl)propyl]benzoate.
What is the SMILES notation for methyl 4-[3-(2,4-diaminopyrrolo[3,2-d]pyrimidin-5-yl)propyl]benzoate?
The canonical SMILES for methyl 4-[3-(2,4-diaminopyrrolo[3,2-d]pyrimidin-5-yl)propyl]benzoate is COC(=O)c1ccc(CCCn2ccc3nc(N)nc(N)c32)cc1.
What is the InChIKey of methyl 4-[3-(2,4-diaminopyrrolo[3,2-d]pyrimidin-5-yl)propyl]benzoate?
The InChIKey is OKDABFWYMWTHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O2/c1-24-16(23)12-6-4-11(5-7-12)3-2-9-22-10-8-13-14(22)15(18)21-17(19)20-13/h4-8,10H,2-3,9H2,1H3,(H4,18,19,20,21).
What are the key properties of methyl 4-[3-(2,4-diaminopyrrolo[3,2-d]pyrimidin-5-yl)propyl]benzoate?
methyl 4-[3-(2,4-diaminopyrrolo[3,2-d]pyrimidin-5-yl)propyl]benzoate has a molecular weight of 325.37 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(2,4-diaminopyrrolo[3,2-d]pyrimidin-5-yl)propyl]benzoate is sourced from PubChem (CID 57042464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).