propan-2-yl 4-[6-(4-cyclobutylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate

C24H31FN4O5S — CID 46701961

IUPACpropan-2-yl 4-[6-(4-cyclobutylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCc1c(Nc2ccc(S(=O)(=O)C3CCC3)cc2F)ncnc1OC1CCN(C(=O)OC(C)C)CC1
InChIInChI=1S/C24H31FN4O5S/c1-15(2)33-24(30)29-11-9-17(10-12-29)34-23-16(3)22(26-14-27-23)28-21-8-7-19(13-20(21)25)35(31,32)18-5-4-6-18/h7-8,13-15,17-18H,4-6,9-12H2,1-3H3,(H,26,27,28)
InChIKeyNFPOXAYLACYQJC-UHFFFAOYSA-N
MW506.60 g/mol
LogP4.38
Rot. Bonds7

About propan-2-yl 4-[6-(4-cyclobutylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate

propan-2-yl 4-[6-(4-cyclobutylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 46701961) has the molecular formula C24H31FN4O5S and a molecular weight of 506.60 g/mol. Its IUPAC name is propan-2-yl 4-[6-(4-cyclobutylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[6-(4-cyclobutylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID46701961
Molecular FormulaC24H31FN4O5S
Molecular Weight506.60 g/mol
Exact Mass506.20
IUPAC Namepropan-2-yl 4-[6-(4-cyclobutylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCc1c(Nc2ccc(S(=O)(=O)C3CCC3)cc2F)ncnc1OC1CCN(C(=O)OC(C)C)CC1
InChIInChI=1S/C24H31FN4O5S/c1-15(2)33-24(30)29-11-9-17(10-12-29)34-23-16(3)22(26-14-27-23)28-21-8-7-19(13-20(21)25)35(31,32)18-5-4-6-18/h7-8,13-15,17-18H,4-6,9-12H2,1-3H3,(H,26,27,28)
InChIKeyNFPOXAYLACYQJC-UHFFFAOYSA-N
XLogP4.38
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.60
LogP ≤ 54.38
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-cyclobutylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[6-(4-cyclobutylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 46701961) is propan-2-yl 4-[6-(4-cyclobutylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[6-(4-cyclobutylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[6-(4-cyclobutylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate is Cc1c(Nc2ccc(S(=O)(=O)C3CCC3)cc2F)ncnc1OC1CCN(C(=O)OC(C)C)CC1.
What is the InChIKey of propan-2-yl 4-[6-(4-cyclobutylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is NFPOXAYLACYQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN4O5S/c1-15(2)33-24(30)29-11-9-17(10-12-29)34-23-16(3)22(26-14-27-23)28-21-8-7-19(13-20(21)25)35(31,32)18-5-4-6-18/h7-8,13-15,17-18H,4-6,9-12H2,1-3H3,(H,26,27,28).
What are the key properties of propan-2-yl 4-[6-(4-cyclobutylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
propan-2-yl 4-[6-(4-cyclobutylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 506.60 g/mol, XLogP of 4.38, 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-cyclobutylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 46701961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).