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

C21H22FN3O5 — CID 66867503

IUPACethyl 4-[2-(cyclopropylmethoxy)-5-fluoro-4-(methoxymethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate
SMILESCCOC(=O)c1c[nH]c2c(-c3cc(F)c(OCOC)cc3OCC3CC3)ncnc12
InChIInChI=1S/C21H22FN3O5/c1-3-28-21(26)14-8-23-20-18(24-10-25-19(14)20)13-6-15(22)17(30-11-27-2)7-16(13)29-9-12-4-5-12/h6-8,10,12,23H,3-5,9,11H2,1-2H3
InChIKeyYCAQQPPHVMIDMO-UHFFFAOYSA-N
MW415.42 g/mol
LogP3.71
Rot. Bonds9

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

ethyl 4-[2-(cyclopropylmethoxy)-5-fluoro-4-(methoxymethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate (PubChem CID 66867503) has the molecular formula C21H22FN3O5 and a molecular weight of 415.42 g/mol. Its IUPAC name is ethyl 4-[2-(cyclopropylmethoxy)-5-fluoro-4-(methoxymethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(cyclopropylmethoxy)-5-fluoro-4-(methoxymethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate
PubChem CID66867503
Molecular FormulaC21H22FN3O5
Molecular Weight415.42 g/mol
Exact Mass415.15
IUPAC Nameethyl 4-[2-(cyclopropylmethoxy)-5-fluoro-4-(methoxymethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate
SMILESCCOC(=O)c1c[nH]c2c(-c3cc(F)c(OCOC)cc3OCC3CC3)ncnc12
InChIInChI=1S/C21H22FN3O5/c1-3-28-21(26)14-8-23-20-18(24-10-25-19(14)20)13-6-15(22)17(30-11-27-2)7-16(13)29-9-12-4-5-12/h6-8,10,12,23H,3-5,9,11H2,1-2H3
InChIKeyYCAQQPPHVMIDMO-UHFFFAOYSA-N
XLogP3.71
TPSA95.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 ethyl 4-[2-(cyclopropylmethoxy)-5-fluoro-4-(methoxymethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate?
The IUPAC name of ethyl 4-[2-(cyclopropylmethoxy)-5-fluoro-4-(methoxymethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate (CID 66867503) is ethyl 4-[2-(cyclopropylmethoxy)-5-fluoro-4-(methoxymethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate.
What is the SMILES notation for ethyl 4-[2-(cyclopropylmethoxy)-5-fluoro-4-(methoxymethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate?
The canonical SMILES for ethyl 4-[2-(cyclopropylmethoxy)-5-fluoro-4-(methoxymethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate is CCOC(=O)c1c[nH]c2c(-c3cc(F)c(OCOC)cc3OCC3CC3)ncnc12.
What is the InChIKey of ethyl 4-[2-(cyclopropylmethoxy)-5-fluoro-4-(methoxymethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate?
The InChIKey is YCAQQPPHVMIDMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O5/c1-3-28-21(26)14-8-23-20-18(24-10-25-19(14)20)13-6-15(22)17(30-11-27-2)7-16(13)29-9-12-4-5-12/h6-8,10,12,23H,3-5,9,11H2,1-2H3.
What are the key properties of ethyl 4-[2-(cyclopropylmethoxy)-5-fluoro-4-(methoxymethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate?
ethyl 4-[2-(cyclopropylmethoxy)-5-fluoro-4-(methoxymethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate has a molecular weight of 415.42 g/mol, XLogP of 3.71, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(cyclopropylmethoxy)-5-fluoro-4-(methoxymethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 66867503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).