ethyl 3-[[4-(5-ethoxy-1,3-benzodioxol-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidine-1-carboxylate

C23H25N5O6 — CID 66867249

IUPACethyl 3-[[4-(5-ethoxy-1,3-benzodioxol-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)c2c[nH]c3c(-c4c(OCC)ccc5c4OCO5)ncnc23)C1
InChIInChI=1S/C23H25N5O6/c1-3-31-15-5-6-16-21(34-12-33-16)17(15)19-20-18(25-11-26-19)14(9-24-20)22(29)27-13-7-8-28(10-13)23(30)32-4-2/h5-6,9,11,13,24H,3-4,7-8,10,12H2,1-2H3,(H,27,29)
InChIKeyHSKFPCHEQTZZTI-UHFFFAOYSA-N
MW467.48 g/mol
LogP2.71
Rot. Bonds6

About ethyl 3-[[4-(5-ethoxy-1,3-benzodioxol-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidine-1-carboxylate

ethyl 3-[[4-(5-ethoxy-1,3-benzodioxol-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidine-1-carboxylate (PubChem CID 66867249) has the molecular formula C23H25N5O6 and a molecular weight of 467.48 g/mol. Its IUPAC name is ethyl 3-[[4-(5-ethoxy-1,3-benzodioxol-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[4-(5-ethoxy-1,3-benzodioxol-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidine-1-carboxylate
PubChem CID66867249
Molecular FormulaC23H25N5O6
Molecular Weight467.48 g/mol
Exact Mass467.18
IUPAC Nameethyl 3-[[4-(5-ethoxy-1,3-benzodioxol-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)c2c[nH]c3c(-c4c(OCC)ccc5c4OCO5)ncnc23)C1
InChIInChI=1S/C23H25N5O6/c1-3-31-15-5-6-16-21(34-12-33-16)17(15)19-20-18(25-11-26-19)14(9-24-20)22(29)27-13-7-8-28(10-13)23(30)32-4-2/h5-6,9,11,13,24H,3-4,7-8,10,12H2,1-2H3,(H,27,29)
InChIKeyHSKFPCHEQTZZTI-UHFFFAOYSA-N
XLogP2.71
TPSA127.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.48
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-(5-ethoxy-1,3-benzodioxol-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of ethyl 3-[[4-(5-ethoxy-1,3-benzodioxol-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidine-1-carboxylate (CID 66867249) is ethyl 3-[[4-(5-ethoxy-1,3-benzodioxol-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for ethyl 3-[[4-(5-ethoxy-1,3-benzodioxol-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for ethyl 3-[[4-(5-ethoxy-1,3-benzodioxol-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)c2c[nH]c3c(-c4c(OCC)ccc5c4OCO5)ncnc23)C1.
What is the InChIKey of ethyl 3-[[4-(5-ethoxy-1,3-benzodioxol-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidine-1-carboxylate?
The InChIKey is HSKFPCHEQTZZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O6/c1-3-31-15-5-6-16-21(34-12-33-16)17(15)19-20-18(25-11-26-19)14(9-24-20)22(29)27-13-7-8-28(10-13)23(30)32-4-2/h5-6,9,11,13,24H,3-4,7-8,10,12H2,1-2H3,(H,27,29).
What are the key properties of ethyl 3-[[4-(5-ethoxy-1,3-benzodioxol-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidine-1-carboxylate?
ethyl 3-[[4-(5-ethoxy-1,3-benzodioxol-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 467.48 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-(5-ethoxy-1,3-benzodioxol-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 66867249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).