3-[[1-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide

C20H17FN6O — CID 23400164

IUPAC3-[[1-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide
SMILESCNC(=O)c1ccc(C)c(Nc2ncnc3c2cnn3-c2ccc(F)cc2)c1
InChIInChI=1S/C20H17FN6O/c1-12-3-4-13(20(28)22-2)9-17(12)26-18-16-10-25-27(19(16)24-11-23-18)15-7-5-14(21)6-8-15/h3-11H,1-2H3,(H,22,28)(H,23,24,26)
InChIKeyNNFVDULXSDUDGB-UHFFFAOYSA-N
MW376.40 g/mol
LogP3.37
Rot. Bonds4

About 3-[[1-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide

3-[[1-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide (PubChem CID 23400164) has the molecular formula C20H17FN6O and a molecular weight of 376.40 g/mol. Its IUPAC name is 3-[[1-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide.

Molecular Properties

Compound Name3-[[1-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide
PubChem CID23400164
Molecular FormulaC20H17FN6O
Molecular Weight376.40 g/mol
Exact Mass376.14
IUPAC Name3-[[1-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide
SMILESCNC(=O)c1ccc(C)c(Nc2ncnc3c2cnn3-c2ccc(F)cc2)c1
InChIInChI=1S/C20H17FN6O/c1-12-3-4-13(20(28)22-2)9-17(12)26-18-16-10-25-27(19(16)24-11-23-18)15-7-5-14(21)6-8-15/h3-11H,1-2H3,(H,22,28)(H,23,24,26)
InChIKeyNNFVDULXSDUDGB-UHFFFAOYSA-N
XLogP3.37
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.40
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide?
The IUPAC name of 3-[[1-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide (CID 23400164) is 3-[[1-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide.
What is the SMILES notation for 3-[[1-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide?
The canonical SMILES for 3-[[1-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide is CNC(=O)c1ccc(C)c(Nc2ncnc3c2cnn3-c2ccc(F)cc2)c1.
What is the InChIKey of 3-[[1-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide?
The InChIKey is NNFVDULXSDUDGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN6O/c1-12-3-4-13(20(28)22-2)9-17(12)26-18-16-10-25-27(19(16)24-11-23-18)15-7-5-14(21)6-8-15/h3-11H,1-2H3,(H,22,28)(H,23,24,26).
What are the key properties of 3-[[1-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide?
3-[[1-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide has a molecular weight of 376.40 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide is sourced from PubChem (CID 23400164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).