4-(3-amino-4-fluorophenyl)-2-ethyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid

C15H13FN4O2 — CID 134538031

IUPAC4-(3-amino-4-fluorophenyl)-2-ethyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
SMILESCCc1nc(-c2ccc(F)c(N)c2)c2c(C(=O)O)c[nH]c2n1
InChIInChI=1S/C15H13FN4O2/c1-2-11-19-13(7-3-4-9(16)10(17)5-7)12-8(15(21)22)6-18-14(12)20-11/h3-6H,2,17H2,1H3,(H,21,22)(H,18,19,20)
InChIKeyQCMGUPYQOUBCTO-UHFFFAOYSA-N
MW300.29 g/mol
LogP2.61
Rot. Bonds3

About 4-(3-amino-4-fluorophenyl)-2-ethyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid

4-(3-amino-4-fluorophenyl)-2-ethyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid (PubChem CID 134538031) has the molecular formula C15H13FN4O2 and a molecular weight of 300.29 g/mol. Its IUPAC name is 4-(3-amino-4-fluorophenyl)-2-ethyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(3-amino-4-fluorophenyl)-2-ethyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
PubChem CID134538031
Molecular FormulaC15H13FN4O2
Molecular Weight300.29 g/mol
Exact Mass300.10
IUPAC Name4-(3-amino-4-fluorophenyl)-2-ethyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
SMILESCCc1nc(-c2ccc(F)c(N)c2)c2c(C(=O)O)c[nH]c2n1
InChIInChI=1S/C15H13FN4O2/c1-2-11-19-13(7-3-4-9(16)10(17)5-7)12-8(15(21)22)6-18-14(12)20-11/h3-6H,2,17H2,1H3,(H,21,22)(H,18,19,20)
InChIKeyQCMGUPYQOUBCTO-UHFFFAOYSA-N
XLogP2.61
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.29
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-({7-cyclohexyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl}amino)benzoic acid
CID 23646627
ethyl 4-(5-acrylamido-2-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 118705186
4-{5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl}benzoic acid
CID 11544170
1H-Pyrrolo(2,3-b)pyridine-3-carboxylic acid
CID 10154191
ethyl 4-[4-methyl-3-(prop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71599594
Jak3-IN-6
CID 89629876
Bisanilinopyrimidine, 3r
CID 70702129
3-{[7-(pyridin-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino}benzoic acid
CID 23646643
methyl 3-[[4-(aminomethyl)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate
CID 122189152
methyl 3-[[4-[(dimethylamino)methyl]-1-(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate
CID 122189174
3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid
CID 11953130
4-[5-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid
CID 44529741

Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-4-fluorophenyl)-2-ethyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-(3-amino-4-fluorophenyl)-2-ethyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid (CID 134538031) is 4-(3-amino-4-fluorophenyl)-2-ethyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(3-amino-4-fluorophenyl)-2-ethyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(3-amino-4-fluorophenyl)-2-ethyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid is CCc1nc(-c2ccc(F)c(N)c2)c2c(C(=O)O)c[nH]c2n1.
What is the InChIKey of 4-(3-amino-4-fluorophenyl)-2-ethyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid?
The InChIKey is QCMGUPYQOUBCTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN4O2/c1-2-11-19-13(7-3-4-9(16)10(17)5-7)12-8(15(21)22)6-18-14(12)20-11/h3-6H,2,17H2,1H3,(H,21,22)(H,18,19,20).
What are the key properties of 4-(3-amino-4-fluorophenyl)-2-ethyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid?
4-(3-amino-4-fluorophenyl)-2-ethyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid has a molecular weight of 300.29 g/mol, XLogP of 2.61, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-4-fluorophenyl)-2-ethyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 134538031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).