ethyl 4-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxybenzoate

C17H17ClN4O3 — CID 155391546

IUPACethyl 4-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxybenzoate
SMILESCCOC(=O)c1ccc(Cn2ccc3nc(N)nc(Cl)c32)c(OC)c1
InChIInChI=1S/C17H17ClN4O3/c1-3-25-16(23)10-4-5-11(13(8-10)24-2)9-22-7-6-12-14(22)15(18)21-17(19)20-12/h4-8H,3,9H2,1-2H3,(H2,19,20,21)
InChIKeyFURXUCKWJADBJW-UHFFFAOYSA-N
MW360.80 g/mol
LogP2.90
Rot. Bonds5

About ethyl 4-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxybenzoate

ethyl 4-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxybenzoate (PubChem CID 155391546) has the molecular formula C17H17ClN4O3 and a molecular weight of 360.80 g/mol. Its IUPAC name is ethyl 4-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxybenzoate.

Molecular Properties

Compound Nameethyl 4-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxybenzoate
PubChem CID155391546
Molecular FormulaC17H17ClN4O3
Molecular Weight360.80 g/mol
Exact Mass360.10
IUPAC Nameethyl 4-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxybenzoate
SMILESCCOC(=O)c1ccc(Cn2ccc3nc(N)nc(Cl)c32)c(OC)c1
InChIInChI=1S/C17H17ClN4O3/c1-3-25-16(23)10-4-5-11(13(8-10)24-2)9-22-7-6-12-14(22)15(18)21-17(19)20-12/h4-8H,3,9H2,1-2H3,(H2,19,20,21)
InChIKeyFURXUCKWJADBJW-UHFFFAOYSA-N
XLogP2.90
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.80
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxybenzoate?
The IUPAC name of ethyl 4-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxybenzoate (CID 155391546) is ethyl 4-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxybenzoate.
What is the SMILES notation for ethyl 4-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxybenzoate?
The canonical SMILES for ethyl 4-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxybenzoate is CCOC(=O)c1ccc(Cn2ccc3nc(N)nc(Cl)c32)c(OC)c1.
What is the InChIKey of ethyl 4-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxybenzoate?
The InChIKey is FURXUCKWJADBJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O3/c1-3-25-16(23)10-4-5-11(13(8-10)24-2)9-22-7-6-12-14(22)15(18)21-17(19)20-12/h4-8H,3,9H2,1-2H3,(H2,19,20,21).
What are the key properties of ethyl 4-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxybenzoate?
ethyl 4-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxybenzoate has a molecular weight of 360.80 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-3-methoxybenzoate is sourced from PubChem (CID 155391546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).