propan-2-yl 4-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylate

C22H27FN4O5S — CID 46236240

IUPACpropan-2-yl 4-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(Oc2cc(Nc3ccc(S(=O)(=O)C4CC4)cc3F)ncn2)CC1
InChIInChI=1S/C22H27FN4O5S/c1-14(2)31-22(28)27-9-7-15(8-10-27)32-21-12-20(24-13-25-21)26-19-6-5-17(11-18(19)23)33(29,30)16-3-4-16/h5-6,11-16H,3-4,7-10H2,1-2H3,(H,24,25,26)
InChIKeyLYXPSMPQNGWNGO-UHFFFAOYSA-N
MW478.55 g/mol
LogP3.68
Rot. Bonds7

About propan-2-yl 4-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylate

propan-2-yl 4-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 46236240) has the molecular formula C22H27FN4O5S and a molecular weight of 478.55 g/mol. Its IUPAC name is propan-2-yl 4-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID46236240
Molecular FormulaC22H27FN4O5S
Molecular Weight478.55 g/mol
Exact Mass478.17
IUPAC Namepropan-2-yl 4-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(Oc2cc(Nc3ccc(S(=O)(=O)C4CC4)cc3F)ncn2)CC1
InChIInChI=1S/C22H27FN4O5S/c1-14(2)31-22(28)27-9-7-15(8-10-27)32-21-12-20(24-13-25-21)26-19-6-5-17(11-18(19)23)33(29,30)16-3-4-16/h5-6,11-16H,3-4,7-10H2,1-2H3,(H,24,25,26)
InChIKeyLYXPSMPQNGWNGO-UHFFFAOYSA-N
XLogP3.68
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 46236240) is propan-2-yl 4-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylate is CC(C)OC(=O)N1CCC(Oc2cc(Nc3ccc(S(=O)(=O)C4CC4)cc3F)ncn2)CC1.
What is the InChIKey of propan-2-yl 4-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is LYXPSMPQNGWNGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O5S/c1-14(2)31-22(28)27-9-7-15(8-10-27)32-21-12-20(24-13-25-21)26-19-6-5-17(11-18(19)23)33(29,30)16-3-4-16/h5-6,11-16H,3-4,7-10H2,1-2H3,(H,24,25,26).
What are the key properties of propan-2-yl 4-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylate?
propan-2-yl 4-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 478.55 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 46236240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).