propan-2-yl 4-[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylate

C20H25FN4O5S — CID 11641004

IUPACpropan-2-yl 4-[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(Oc2cc(Nc3ccc(S(C)(=O)=O)cc3F)ncn2)CC1
InChIInChI=1S/C20H25FN4O5S/c1-13(2)29-20(26)25-8-6-14(7-9-25)30-19-11-18(22-12-23-19)24-17-5-4-15(10-16(17)21)31(3,27)28/h4-5,10-14H,6-9H2,1-3H3,(H,22,23,24)
InChIKeyPSTAUCWYFNORSZ-UHFFFAOYSA-N
MW452.51 g/mol
LogP3.15
Rot. Bonds6

About propan-2-yl 4-[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylate

propan-2-yl 4-[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 11641004) has the molecular formula C20H25FN4O5S and a molecular weight of 452.51 g/mol. Its IUPAC name is propan-2-yl 4-[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID11641004
Molecular FormulaC20H25FN4O5S
Molecular Weight452.51 g/mol
Exact Mass452.15
IUPAC Namepropan-2-yl 4-[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(Oc2cc(Nc3ccc(S(C)(=O)=O)cc3F)ncn2)CC1
InChIInChI=1S/C20H25FN4O5S/c1-13(2)29-20(26)25-8-6-14(7-9-25)30-19-11-18(22-12-23-19)24-17-5-4-15(10-16(17)21)31(3,27)28/h4-5,10-14H,6-9H2,1-3H3,(H,22,23,24)
InChIKeyPSTAUCWYFNORSZ-UHFFFAOYSA-N
XLogP3.15
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 53.15
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-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 11641004) is propan-2-yl 4-[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylate is CC(C)OC(=O)N1CCC(Oc2cc(Nc3ccc(S(C)(=O)=O)cc3F)ncn2)CC1.
What is the InChIKey of propan-2-yl 4-[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is PSTAUCWYFNORSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4O5S/c1-13(2)29-20(26)25-8-6-14(7-9-25)30-19-11-18(22-12-23-19)24-17-5-4-15(10-16(17)21)31(3,27)28/h4-5,10-14H,6-9H2,1-3H3,(H,22,23,24).
What are the key properties of propan-2-yl 4-[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylate?
propan-2-yl 4-[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 452.51 g/mol, XLogP of 3.15, 6 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-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 11641004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).