4-[2-(cyclopropylmethoxy)-5-fluoro-4-(methoxymethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid

C19H18FN3O5 — CID 66867512

IUPAC4-[2-(cyclopropylmethoxy)-5-fluoro-4-(methoxymethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid
SMILESCOCOc1cc(OCC2CC2)c(-c2ncnc3c(C(=O)O)c[nH]c23)cc1F
InChIInChI=1S/C19H18FN3O5/c1-26-9-28-15-5-14(27-7-10-2-3-10)11(4-13(15)20)16-18-17(23-8-22-16)12(6-21-18)19(24)25/h4-6,8,10,21H,2-3,7,9H2,1H3,(H,24,25)
InChIKeyHNANYBYYYVUFPQ-UHFFFAOYSA-N
MW387.37 g/mol
LogP3.23
Rot. Bonds8

About 4-[2-(cyclopropylmethoxy)-5-fluoro-4-(methoxymethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid

4-[2-(cyclopropylmethoxy)-5-fluoro-4-(methoxymethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid (PubChem CID 66867512) has the molecular formula C19H18FN3O5 and a molecular weight of 387.37 g/mol. Its IUPAC name is 4-[2-(cyclopropylmethoxy)-5-fluoro-4-(methoxymethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid.

Molecular Properties

Compound Name4-[2-(cyclopropylmethoxy)-5-fluoro-4-(methoxymethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid
PubChem CID66867512
Molecular FormulaC19H18FN3O5
Molecular Weight387.37 g/mol
Exact Mass387.12
IUPAC Name4-[2-(cyclopropylmethoxy)-5-fluoro-4-(methoxymethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid
SMILESCOCOc1cc(OCC2CC2)c(-c2ncnc3c(C(=O)O)c[nH]c23)cc1F
InChIInChI=1S/C19H18FN3O5/c1-26-9-28-15-5-14(27-7-10-2-3-10)11(4-13(15)20)16-18-17(23-8-22-16)12(6-21-18)19(24)25/h4-6,8,10,21H,2-3,7,9H2,1H3,(H,24,25)
InChIKeyHNANYBYYYVUFPQ-UHFFFAOYSA-N
XLogP3.23
TPSA106.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.37
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(cyclopropylmethoxy)-5-fluoro-4-(methoxymethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid?
The IUPAC name of 4-[2-(cyclopropylmethoxy)-5-fluoro-4-(methoxymethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid (CID 66867512) is 4-[2-(cyclopropylmethoxy)-5-fluoro-4-(methoxymethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid.
What is the SMILES notation for 4-[2-(cyclopropylmethoxy)-5-fluoro-4-(methoxymethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid?
The canonical SMILES for 4-[2-(cyclopropylmethoxy)-5-fluoro-4-(methoxymethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid is COCOc1cc(OCC2CC2)c(-c2ncnc3c(C(=O)O)c[nH]c23)cc1F.
What is the InChIKey of 4-[2-(cyclopropylmethoxy)-5-fluoro-4-(methoxymethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid?
The InChIKey is HNANYBYYYVUFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O5/c1-26-9-28-15-5-14(27-7-10-2-3-10)11(4-13(15)20)16-18-17(23-8-22-16)12(6-21-18)19(24)25/h4-6,8,10,21H,2-3,7,9H2,1H3,(H,24,25).
What are the key properties of 4-[2-(cyclopropylmethoxy)-5-fluoro-4-(methoxymethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid?
4-[2-(cyclopropylmethoxy)-5-fluoro-4-(methoxymethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid has a molecular weight of 387.37 g/mol, XLogP of 3.23, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(cyclopropylmethoxy)-5-fluoro-4-(methoxymethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 66867512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).