4-[3-(2-methoxyethylcarbamoyl)anilino]pyrrolo[2,3-d]pyrimidine-7-carboxylic acid

C17H17N5O4 — CID 69038949

IUPAC4-[3-(2-methoxyethylcarbamoyl)anilino]pyrrolo[2,3-d]pyrimidine-7-carboxylic acid
SMILESCOCCNC(=O)c1cccc(Nc2ncnc3c2ccn3C(=O)O)c1
InChIInChI=1S/C17H17N5O4/c1-26-8-6-18-16(23)11-3-2-4-12(9-11)21-14-13-5-7-22(17(24)25)15(13)20-10-19-14/h2-5,7,9-10H,6,8H2,1H3,(H,18,23)(H,24,25)(H,19,20,21)
InChIKeyFJKIUFUZYZDWST-UHFFFAOYSA-N
MW355.35 g/mol
LogP2.08
Rot. Bonds6

About 4-[3-(2-methoxyethylcarbamoyl)anilino]pyrrolo[2,3-d]pyrimidine-7-carboxylic acid

4-[3-(2-methoxyethylcarbamoyl)anilino]pyrrolo[2,3-d]pyrimidine-7-carboxylic acid (PubChem CID 69038949) has the molecular formula C17H17N5O4 and a molecular weight of 355.35 g/mol. Its IUPAC name is 4-[3-(2-methoxyethylcarbamoyl)anilino]pyrrolo[2,3-d]pyrimidine-7-carboxylic acid.

Molecular Properties

Compound Name4-[3-(2-methoxyethylcarbamoyl)anilino]pyrrolo[2,3-d]pyrimidine-7-carboxylic acid
PubChem CID69038949
Molecular FormulaC17H17N5O4
Molecular Weight355.35 g/mol
Exact Mass355.13
IUPAC Name4-[3-(2-methoxyethylcarbamoyl)anilino]pyrrolo[2,3-d]pyrimidine-7-carboxylic acid
SMILESCOCCNC(=O)c1cccc(Nc2ncnc3c2ccn3C(=O)O)c1
InChIInChI=1S/C17H17N5O4/c1-26-8-6-18-16(23)11-3-2-4-12(9-11)21-14-13-5-7-22(17(24)25)15(13)20-10-19-14/h2-5,7,9-10H,6,8H2,1H3,(H,18,23)(H,24,25)(H,19,20,21)
InChIKeyFJKIUFUZYZDWST-UHFFFAOYSA-N
XLogP2.08
TPSA118.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[3-(dimethylamino)anilino]pyrrolo[2,3-d]pyrimidine-7-carboxylic acid
CID 69034806
3-(isoquinolin-1-ylamino)-N-propylbenzamide
CID 117091449
3-(quinazolin-4-ylamino)-N-[2-[2-[[3-(quinazolin-4-ylamino)benzoyl]amino]ethyldisulfanyl]ethyl]benzamide
CID 139015878
2-(3-bromoanilino)-N-(2-methoxyethyl)pyridine-4-carboxamide
CID 109166839
1-(2-methoxyethyl)-3-[3-(pyrrolo[2,3-b]pyridine-1-carbonyl)phenyl]urea
CID 66813522
N-(3-ethynylphenyl)-7-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 18473281
5-anilino-N-(2-methoxyethyl)pyridine-3-carboxamide
CID 109227713
methyl 3-[[3-(2-methoxyethylcarbamoyl)benzoyl]amino]benzoate
CID 109052619
1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(2-methoxyethyl)urea
CID 44600757
3-[(4-butoxybenzoyl)amino]-N-(2-methoxyethyl)benzamide
CID 17219011
3-N-(2-methoxyethyl)-1-N-(3-methoxypropyl)benzene-1,3-dicarboxamide
CID 109052487
3-(hexanoylamino)-N-(2-methoxyethyl)benzamide
CID 17219031

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-methoxyethylcarbamoyl)anilino]pyrrolo[2,3-d]pyrimidine-7-carboxylic acid?
The IUPAC name of 4-[3-(2-methoxyethylcarbamoyl)anilino]pyrrolo[2,3-d]pyrimidine-7-carboxylic acid (CID 69038949) is 4-[3-(2-methoxyethylcarbamoyl)anilino]pyrrolo[2,3-d]pyrimidine-7-carboxylic acid.
What is the SMILES notation for 4-[3-(2-methoxyethylcarbamoyl)anilino]pyrrolo[2,3-d]pyrimidine-7-carboxylic acid?
The canonical SMILES for 4-[3-(2-methoxyethylcarbamoyl)anilino]pyrrolo[2,3-d]pyrimidine-7-carboxylic acid is COCCNC(=O)c1cccc(Nc2ncnc3c2ccn3C(=O)O)c1.
What is the InChIKey of 4-[3-(2-methoxyethylcarbamoyl)anilino]pyrrolo[2,3-d]pyrimidine-7-carboxylic acid?
The InChIKey is FJKIUFUZYZDWST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O4/c1-26-8-6-18-16(23)11-3-2-4-12(9-11)21-14-13-5-7-22(17(24)25)15(13)20-10-19-14/h2-5,7,9-10H,6,8H2,1H3,(H,18,23)(H,24,25)(H,19,20,21).
What are the key properties of 4-[3-(2-methoxyethylcarbamoyl)anilino]pyrrolo[2,3-d]pyrimidine-7-carboxylic acid?
4-[3-(2-methoxyethylcarbamoyl)anilino]pyrrolo[2,3-d]pyrimidine-7-carboxylic acid has a molecular weight of 355.35 g/mol, XLogP of 2.08, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-methoxyethylcarbamoyl)anilino]pyrrolo[2,3-d]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 69038949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).