7-(4-fluorophenyl)-2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid

C18H19FN4O3 — CID 69217221

IUPAC7-(4-fluorophenyl)-2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
SMILESCC(Nc1ncc2cc(C(=O)O)n(-c3ccc(F)cc3)c2n1)C(C)(C)O
InChIInChI=1S/C18H19FN4O3/c1-10(18(2,3)26)21-17-20-9-11-8-14(16(24)25)23(15(11)22-17)13-6-4-12(19)5-7-13/h4-10,26H,1-3H3,(H,24,25)(H,20,21,22)
InChIKeyJDEUDYGOOSCVNO-UHFFFAOYSA-N
MW358.37 g/mol
LogP2.83
Rot. Bonds5

About 7-(4-fluorophenyl)-2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid

7-(4-fluorophenyl)-2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 69217221) has the molecular formula C18H19FN4O3 and a molecular weight of 358.37 g/mol. Its IUPAC name is 7-(4-fluorophenyl)-2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name7-(4-fluorophenyl)-2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID69217221
Molecular FormulaC18H19FN4O3
Molecular Weight358.37 g/mol
Exact Mass358.14
IUPAC Name7-(4-fluorophenyl)-2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
SMILESCC(Nc1ncc2cc(C(=O)O)n(-c3ccc(F)cc3)c2n1)C(C)(C)O
InChIInChI=1S/C18H19FN4O3/c1-10(18(2,3)26)21-17-20-9-11-8-14(16(24)25)23(15(11)22-17)13-6-4-12(19)5-7-13/h4-10,26H,1-3H3,(H,24,25)(H,20,21,22)
InChIKeyJDEUDYGOOSCVNO-UHFFFAOYSA-N
XLogP2.83
TPSA100.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.37
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(4-fluorophenyl)-2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 7-(4-fluorophenyl)-2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid (CID 69217221) is 7-(4-fluorophenyl)-2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 7-(4-fluorophenyl)-2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 7-(4-fluorophenyl)-2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid is CC(Nc1ncc2cc(C(=O)O)n(-c3ccc(F)cc3)c2n1)C(C)(C)O.
What is the InChIKey of 7-(4-fluorophenyl)-2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is JDEUDYGOOSCVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4O3/c1-10(18(2,3)26)21-17-20-9-11-8-14(16(24)25)23(15(11)22-17)13-6-4-12(19)5-7-13/h4-10,26H,1-3H3,(H,24,25)(H,20,21,22).
What are the key properties of 7-(4-fluorophenyl)-2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
7-(4-fluorophenyl)-2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 358.37 g/mol, XLogP of 2.83, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-fluorophenyl)-2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 69217221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).