3-[[1-[(2-fluorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-1-methylpyrazole-5-carboxylic acid

C17H14FN7O2 — CID 67112188

IUPAC3-[[1-[(2-fluorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-1-methylpyrazole-5-carboxylic acid
SMILESCn1nc(Nc2ncc3cnn(Cc4ccccc4F)c3n2)cc1C(=O)O
InChIInChI=1S/C17H14FN7O2/c1-24-13(16(26)27)6-14(23-24)21-17-19-7-11-8-20-25(15(11)22-17)9-10-4-2-3-5-12(10)18/h2-8H,9H2,1H3,(H,26,27)(H,19,21,22,23)
InChIKeyIKRCGGNBKQMZGL-UHFFFAOYSA-N
MW367.34 g/mol
LogP2.19
Rot. Bonds5

About 3-[[1-[(2-fluorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-1-methylpyrazole-5-carboxylic acid

3-[[1-[(2-fluorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-1-methylpyrazole-5-carboxylic acid (PubChem CID 67112188) has the molecular formula C17H14FN7O2 and a molecular weight of 367.34 g/mol. Its IUPAC name is 3-[[1-[(2-fluorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-1-methylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[[1-[(2-fluorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-1-methylpyrazole-5-carboxylic acid
PubChem CID67112188
Molecular FormulaC17H14FN7O2
Molecular Weight367.34 g/mol
Exact Mass367.12
IUPAC Name3-[[1-[(2-fluorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-1-methylpyrazole-5-carboxylic acid
SMILESCn1nc(Nc2ncc3cnn(Cc4ccccc4F)c3n2)cc1C(=O)O
InChIInChI=1S/C17H14FN7O2/c1-24-13(16(26)27)6-14(23-24)21-17-19-7-11-8-20-25(15(11)22-17)9-10-4-2-3-5-12(10)18/h2-8H,9H2,1H3,(H,26,27)(H,19,21,22,23)
InChIKeyIKRCGGNBKQMZGL-UHFFFAOYSA-N
XLogP2.19
TPSA110.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.34
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(2-fluorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-1-methylpyrazole-5-carboxylic acid?
The IUPAC name of 3-[[1-[(2-fluorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-1-methylpyrazole-5-carboxylic acid (CID 67112188) is 3-[[1-[(2-fluorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-1-methylpyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[[1-[(2-fluorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-1-methylpyrazole-5-carboxylic acid?
The canonical SMILES for 3-[[1-[(2-fluorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-1-methylpyrazole-5-carboxylic acid is Cn1nc(Nc2ncc3cnn(Cc4ccccc4F)c3n2)cc1C(=O)O.
What is the InChIKey of 3-[[1-[(2-fluorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-1-methylpyrazole-5-carboxylic acid?
The InChIKey is IKRCGGNBKQMZGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN7O2/c1-24-13(16(26)27)6-14(23-24)21-17-19-7-11-8-20-25(15(11)22-17)9-10-4-2-3-5-12(10)18/h2-8H,9H2,1H3,(H,26,27)(H,19,21,22,23).
What are the key properties of 3-[[1-[(2-fluorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-1-methylpyrazole-5-carboxylic acid?
3-[[1-[(2-fluorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-1-methylpyrazole-5-carboxylic acid has a molecular weight of 367.34 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(2-fluorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-1-methylpyrazole-5-carboxylic acid is sourced from PubChem (CID 67112188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).