propan-2-yl 4-[4-(2-fluoro-4-methylsulfonylphenoxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate

C21H24FN5O5S — CID 44514109

IUPACpropan-2-yl 4-[4-(2-fluoro-4-methylsulfonylphenoxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(n2ncc3c(Oc4ccc(S(C)(=O)=O)cc4F)ncnc32)CC1
InChIInChI=1S/C21H24FN5O5S/c1-13(2)31-21(28)26-8-6-14(7-9-26)27-19-16(11-25-27)20(24-12-23-19)32-18-5-4-15(10-17(18)22)33(3,29)30/h4-5,10-14H,6-9H2,1-3H3
InChIKeyNLWHUPFSQDCKBC-UHFFFAOYSA-N
MW477.52 g/mol
LogP3.34
Rot. Bonds5

About propan-2-yl 4-[4-(2-fluoro-4-methylsulfonylphenoxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate

propan-2-yl 4-[4-(2-fluoro-4-methylsulfonylphenoxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (PubChem CID 44514109) has the molecular formula C21H24FN5O5S and a molecular weight of 477.52 g/mol. Its IUPAC name is propan-2-yl 4-[4-(2-fluoro-4-methylsulfonylphenoxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[4-(2-fluoro-4-methylsulfonylphenoxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
PubChem CID44514109
Molecular FormulaC21H24FN5O5S
Molecular Weight477.52 g/mol
Exact Mass477.15
IUPAC Namepropan-2-yl 4-[4-(2-fluoro-4-methylsulfonylphenoxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(n2ncc3c(Oc4ccc(S(C)(=O)=O)cc4F)ncnc32)CC1
InChIInChI=1S/C21H24FN5O5S/c1-13(2)31-21(28)26-8-6-14(7-9-26)27-19-16(11-25-27)20(24-12-23-19)32-18-5-4-15(10-17(18)22)33(3,29)30/h4-5,10-14H,6-9H2,1-3H3
InChIKeyNLWHUPFSQDCKBC-UHFFFAOYSA-N
XLogP3.34
TPSA116.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[4-(2-fluoro-4-methylsulfonylphenoxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[4-(2-fluoro-4-methylsulfonylphenoxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (CID 44514109) is propan-2-yl 4-[4-(2-fluoro-4-methylsulfonylphenoxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[4-(2-fluoro-4-methylsulfonylphenoxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[4-(2-fluoro-4-methylsulfonylphenoxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate is CC(C)OC(=O)N1CCC(n2ncc3c(Oc4ccc(S(C)(=O)=O)cc4F)ncnc32)CC1.
What is the InChIKey of propan-2-yl 4-[4-(2-fluoro-4-methylsulfonylphenoxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The InChIKey is NLWHUPFSQDCKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O5S/c1-13(2)31-21(28)26-8-6-14(7-9-26)27-19-16(11-25-27)20(24-12-23-19)32-18-5-4-15(10-17(18)22)33(3,29)30/h4-5,10-14H,6-9H2,1-3H3.
What are the key properties of propan-2-yl 4-[4-(2-fluoro-4-methylsulfonylphenoxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
propan-2-yl 4-[4-(2-fluoro-4-methylsulfonylphenoxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate has a molecular weight of 477.52 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[4-(2-fluoro-4-methylsulfonylphenoxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 44514109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).