propan-2-yl 4-[5-cyano-6-(4-methylsulfonylanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylate

C21H25N5O5S — CID 11224943

IUPACpropan-2-yl 4-[5-cyano-6-(4-methylsulfonylanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(Oc2ncnc(Nc3ccc(S(C)(=O)=O)cc3)c2C#N)CC1
InChIInChI=1S/C21H25N5O5S/c1-14(2)30-21(27)26-10-8-16(9-11-26)31-20-18(12-22)19(23-13-24-20)25-15-4-6-17(7-5-15)32(3,28)29/h4-7,13-14,16H,8-11H2,1-3H3,(H,23,24,25)
InChIKeyZGOPWDALEZDINW-UHFFFAOYSA-N
MW459.53 g/mol
LogP2.88
Rot. Bonds6

About propan-2-yl 4-[5-cyano-6-(4-methylsulfonylanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylate

propan-2-yl 4-[5-cyano-6-(4-methylsulfonylanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 11224943) has the molecular formula C21H25N5O5S and a molecular weight of 459.53 g/mol. Its IUPAC name is propan-2-yl 4-[5-cyano-6-(4-methylsulfonylanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[5-cyano-6-(4-methylsulfonylanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID11224943
Molecular FormulaC21H25N5O5S
Molecular Weight459.53 g/mol
Exact Mass459.16
IUPAC Namepropan-2-yl 4-[5-cyano-6-(4-methylsulfonylanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(Oc2ncnc(Nc3ccc(S(C)(=O)=O)cc3)c2C#N)CC1
InChIInChI=1S/C21H25N5O5S/c1-14(2)30-21(27)26-10-8-16(9-11-26)31-20-18(12-22)19(23-13-24-20)25-15-4-6-17(7-5-15)32(3,28)29/h4-7,13-14,16H,8-11H2,1-3H3,(H,23,24,25)
InChIKeyZGOPWDALEZDINW-UHFFFAOYSA-N
XLogP2.88
TPSA134.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 52.88
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-[5-cyano-6-(4-methylsulfonylanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[5-cyano-6-(4-methylsulfonylanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 11224943) is propan-2-yl 4-[5-cyano-6-(4-methylsulfonylanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[5-cyano-6-(4-methylsulfonylanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[5-cyano-6-(4-methylsulfonylanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylate is CC(C)OC(=O)N1CCC(Oc2ncnc(Nc3ccc(S(C)(=O)=O)cc3)c2C#N)CC1.
What is the InChIKey of propan-2-yl 4-[5-cyano-6-(4-methylsulfonylanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is ZGOPWDALEZDINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O5S/c1-14(2)30-21(27)26-10-8-16(9-11-26)31-20-18(12-22)19(23-13-24-20)25-15-4-6-17(7-5-15)32(3,28)29/h4-7,13-14,16H,8-11H2,1-3H3,(H,23,24,25).
What are the key properties of propan-2-yl 4-[5-cyano-6-(4-methylsulfonylanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylate?
propan-2-yl 4-[5-cyano-6-(4-methylsulfonylanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 459.53 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[5-cyano-6-(4-methylsulfonylanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 11224943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).