2,2-dimethylpropyl 4-[4-(2-fluoro-4-methylsulfonylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate

C23H29FN6O4S — CID 44622618

IUPAC2,2-dimethylpropyl 4-[4-(2-fluoro-4-methylsulfonylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)COC(=O)N1CCC(n2ncc3c(Nc4ccc(S(C)(=O)=O)cc4F)ncnc32)CC1
InChIInChI=1S/C23H29FN6O4S/c1-23(2,3)13-34-22(31)29-9-7-15(8-10-29)30-21-17(12-27-30)20(25-14-26-21)28-19-6-5-16(11-18(19)24)35(4,32)33/h5-6,11-12,14-15H,7-10,13H2,1-4H3,(H,25,26,28)
InChIKeyJTSWTTROABUZFO-UHFFFAOYSA-N
MW504.59 g/mol
LogP3.93
Rot. Bonds5

About 2,2-dimethylpropyl 4-[4-(2-fluoro-4-methylsulfonylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate

2,2-dimethylpropyl 4-[4-(2-fluoro-4-methylsulfonylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (PubChem CID 44622618) has the molecular formula C23H29FN6O4S and a molecular weight of 504.59 g/mol. Its IUPAC name is 2,2-dimethylpropyl 4-[4-(2-fluoro-4-methylsulfonylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Name2,2-dimethylpropyl 4-[4-(2-fluoro-4-methylsulfonylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
PubChem CID44622618
Molecular FormulaC23H29FN6O4S
Molecular Weight504.59 g/mol
Exact Mass504.20
IUPAC Name2,2-dimethylpropyl 4-[4-(2-fluoro-4-methylsulfonylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)COC(=O)N1CCC(n2ncc3c(Nc4ccc(S(C)(=O)=O)cc4F)ncnc32)CC1
InChIInChI=1S/C23H29FN6O4S/c1-23(2,3)13-34-22(31)29-9-7-15(8-10-29)30-21-17(12-27-30)20(25-14-26-21)28-19-6-5-16(11-18(19)24)35(4,32)33/h5-6,11-12,14-15H,7-10,13H2,1-4H3,(H,25,26,28)
InChIKeyJTSWTTROABUZFO-UHFFFAOYSA-N
XLogP3.93
TPSA119.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.59
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl 4-[4-(2-fluoro-4-methylsulfonylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of 2,2-dimethylpropyl 4-[4-(2-fluoro-4-methylsulfonylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (CID 44622618) is 2,2-dimethylpropyl 4-[4-(2-fluoro-4-methylsulfonylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for 2,2-dimethylpropyl 4-[4-(2-fluoro-4-methylsulfonylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for 2,2-dimethylpropyl 4-[4-(2-fluoro-4-methylsulfonylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate is CC(C)(C)COC(=O)N1CCC(n2ncc3c(Nc4ccc(S(C)(=O)=O)cc4F)ncnc32)CC1.
What is the InChIKey of 2,2-dimethylpropyl 4-[4-(2-fluoro-4-methylsulfonylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The InChIKey is JTSWTTROABUZFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN6O4S/c1-23(2,3)13-34-22(31)29-9-7-15(8-10-29)30-21-17(12-27-30)20(25-14-26-21)28-19-6-5-16(11-18(19)24)35(4,32)33/h5-6,11-12,14-15H,7-10,13H2,1-4H3,(H,25,26,28).
What are the key properties of 2,2-dimethylpropyl 4-[4-(2-fluoro-4-methylsulfonylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
2,2-dimethylpropyl 4-[4-(2-fluoro-4-methylsulfonylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate has a molecular weight of 504.59 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl 4-[4-(2-fluoro-4-methylsulfonylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 44622618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).