3-[[5-(3-phenoxyazetidine-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylic acid

C21H22N6O4 — CID 175497099

IUPAC3-[[5-(3-phenoxyazetidine-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CCC(Nc2ncnc3[nH]cc(C(=O)N4CC(Oc5ccccc5)C4)c23)C1
InChIInChI=1S/C21H22N6O4/c28-20(27-10-15(11-27)31-14-4-2-1-3-5-14)16-8-22-18-17(16)19(24-12-23-18)25-13-6-7-26(9-13)21(29)30/h1-5,8,12-13,15H,6-7,9-11H2,(H,29,30)(H2,22,23,24,25)
InChIKeyJUBMMELWKYLXDF-UHFFFAOYSA-N
MW422.45 g/mol
LogP2.03
Rot. Bonds5

About 3-[[5-(3-phenoxyazetidine-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylic acid

3-[[5-(3-phenoxyazetidine-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylic acid (PubChem CID 175497099) has the molecular formula C21H22N6O4 and a molecular weight of 422.45 g/mol. Its IUPAC name is 3-[[5-(3-phenoxyazetidine-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[[5-(3-phenoxyazetidine-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylic acid
PubChem CID175497099
Molecular FormulaC21H22N6O4
Molecular Weight422.45 g/mol
Exact Mass422.17
IUPAC Name3-[[5-(3-phenoxyazetidine-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CCC(Nc2ncnc3[nH]cc(C(=O)N4CC(Oc5ccccc5)C4)c23)C1
InChIInChI=1S/C21H22N6O4/c28-20(27-10-15(11-27)31-14-4-2-1-3-5-14)16-8-22-18-17(16)19(24-12-23-18)25-13-6-7-26(9-13)21(29)30/h1-5,8,12-13,15H,6-7,9-11H2,(H,29,30)(H2,22,23,24,25)
InChIKeyJUBMMELWKYLXDF-UHFFFAOYSA-N
XLogP2.03
TPSA123.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(3-phenoxyazetidine-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylic acid?
The IUPAC name of 3-[[5-(3-phenoxyazetidine-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylic acid (CID 175497099) is 3-[[5-(3-phenoxyazetidine-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 3-[[5-(3-phenoxyazetidine-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 3-[[5-(3-phenoxyazetidine-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylic acid is O=C(O)N1CCC(Nc2ncnc3[nH]cc(C(=O)N4CC(Oc5ccccc5)C4)c23)C1.
What is the InChIKey of 3-[[5-(3-phenoxyazetidine-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylic acid?
The InChIKey is JUBMMELWKYLXDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O4/c28-20(27-10-15(11-27)31-14-4-2-1-3-5-14)16-8-22-18-17(16)19(24-12-23-18)25-13-6-7-26(9-13)21(29)30/h1-5,8,12-13,15H,6-7,9-11H2,(H,29,30)(H2,22,23,24,25).
What are the key properties of 3-[[5-(3-phenoxyazetidine-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylic acid?
3-[[5-(3-phenoxyazetidine-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylic acid has a molecular weight of 422.45 g/mol, XLogP of 2.03, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(3-phenoxyazetidine-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 175497099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).