propan-2-yl 4-[[2-amino-7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate

C22H28FN5O5S — CID 24897885

IUPACpropan-2-yl 4-[[2-amino-7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(Oc2nc(N)nc3c2CCN3c2ccc(S(C)(=O)=O)cc2F)CC1
InChIInChI=1S/C22H28FN5O5S/c1-13(2)32-22(29)27-9-6-14(7-10-27)33-20-16-8-11-28(19(16)25-21(24)26-20)18-5-4-15(12-17(18)23)34(3,30)31/h4-5,12-14H,6-11H2,1-3H3,(H2,24,25,26)
InChIKeyXJZUAJIIQIKIBN-UHFFFAOYSA-N
MW493.56 g/mol
LogP2.68
Rot. Bonds5

About propan-2-yl 4-[[2-amino-7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate

propan-2-yl 4-[[2-amino-7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate (PubChem CID 24897885) has the molecular formula C22H28FN5O5S and a molecular weight of 493.56 g/mol. Its IUPAC name is propan-2-yl 4-[[2-amino-7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[[2-amino-7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate
PubChem CID24897885
Molecular FormulaC22H28FN5O5S
Molecular Weight493.56 g/mol
Exact Mass493.18
IUPAC Namepropan-2-yl 4-[[2-amino-7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(Oc2nc(N)nc3c2CCN3c2ccc(S(C)(=O)=O)cc2F)CC1
InChIInChI=1S/C22H28FN5O5S/c1-13(2)32-22(29)27-9-6-14(7-10-27)33-20-16-8-11-28(19(16)25-21(24)26-20)18-5-4-15(12-17(18)23)34(3,30)31/h4-5,12-14H,6-11H2,1-3H3,(H2,24,25,26)
InChIKeyXJZUAJIIQIKIBN-UHFFFAOYSA-N
XLogP2.68
TPSA127.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[2-amino-7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[[2-amino-7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate (CID 24897885) is propan-2-yl 4-[[2-amino-7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[[2-amino-7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[[2-amino-7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate is CC(C)OC(=O)N1CCC(Oc2nc(N)nc3c2CCN3c2ccc(S(C)(=O)=O)cc2F)CC1.
What is the InChIKey of propan-2-yl 4-[[2-amino-7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate?
The InChIKey is XJZUAJIIQIKIBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN5O5S/c1-13(2)32-22(29)27-9-6-14(7-10-27)33-20-16-8-11-28(19(16)25-21(24)26-20)18-5-4-15(12-17(18)23)34(3,30)31/h4-5,12-14H,6-11H2,1-3H3,(H2,24,25,26).
What are the key properties of propan-2-yl 4-[[2-amino-7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate?
propan-2-yl 4-[[2-amino-7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate has a molecular weight of 493.56 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[2-amino-7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate is sourced from PubChem (CID 24897885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).