tert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)-3-methylpyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate

C23H29FN6O4S — CID 44622761

IUPACtert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)-3-methylpyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
SMILESCc1nn(C2CCN(C(=O)OC(C)(C)C)CC2)c2ncnc(Nc3ccc(S(C)(=O)=O)cc3F)c12
InChIInChI=1S/C23H29FN6O4S/c1-14-19-20(27-18-7-6-16(12-17(18)24)35(5,32)33)25-13-26-21(19)30(28-14)15-8-10-29(11-9-15)22(31)34-23(2,3)4/h6-7,12-13,15H,8-11H2,1-5H3,(H,25,26,27)
InChIKeyVDARTFPGLBPLDO-UHFFFAOYSA-N
MW504.59 g/mol
LogP3.99
Rot. Bonds4

About tert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)-3-methylpyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)-3-methylpyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (PubChem CID 44622761) has the molecular formula C23H29FN6O4S and a molecular weight of 504.59 g/mol. Its IUPAC name is tert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)-3-methylpyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)-3-methylpyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
PubChem CID44622761
Molecular FormulaC23H29FN6O4S
Molecular Weight504.59 g/mol
Exact Mass504.20
IUPAC Nametert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)-3-methylpyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
SMILESCc1nn(C2CCN(C(=O)OC(C)(C)C)CC2)c2ncnc(Nc3ccc(S(C)(=O)=O)cc3F)c12
InChIInChI=1S/C23H29FN6O4S/c1-14-19-20(27-18-7-6-16(12-17(18)24)35(5,32)33)25-13-26-21(19)30(28-14)15-8-10-29(11-9-15)22(31)34-23(2,3)4/h6-7,12-13,15H,8-11H2,1-5H3,(H,25,26,27)
InChIKeyVDARTFPGLBPLDO-UHFFFAOYSA-N
XLogP3.99
TPSA119.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.59
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)-3-methylpyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)-3-methylpyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (CID 44622761) is tert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)-3-methylpyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)-3-methylpyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)-3-methylpyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate is Cc1nn(C2CCN(C(=O)OC(C)(C)C)CC2)c2ncnc(Nc3ccc(S(C)(=O)=O)cc3F)c12.
What is the InChIKey of tert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)-3-methylpyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The InChIKey is VDARTFPGLBPLDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN6O4S/c1-14-19-20(27-18-7-6-16(12-17(18)24)35(5,32)33)25-13-26-21(19)30(28-14)15-8-10-29(11-9-15)22(31)34-23(2,3)4/h6-7,12-13,15H,8-11H2,1-5H3,(H,25,26,27).
What are the key properties of tert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)-3-methylpyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)-3-methylpyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate has a molecular weight of 504.59 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)-3-methylpyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 44622761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).