propan-2-yl 4-[5-cyano-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate

C21H26N6O5S — CID 57394950

IUPACpropan-2-yl 4-[5-cyano-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCc1nc(S(C)(=O)=O)ccc1Nc1ncnc(OC2CCN(C(=O)OC(C)C)CC2)c1C#N
InChIInChI=1S/C21H26N6O5S/c1-13(2)31-21(28)27-9-7-15(8-10-27)32-20-16(11-22)19(23-12-24-20)26-17-5-6-18(25-14(17)3)33(4,29)30/h5-6,12-13,15H,7-10H2,1-4H3,(H,23,24,26)
InChIKeyDIPLWGMUWUMWSF-UHFFFAOYSA-N
MW474.54 g/mol
LogP2.59
Rot. Bonds6

About propan-2-yl 4-[5-cyano-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate

propan-2-yl 4-[5-cyano-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 57394950) has the molecular formula C21H26N6O5S and a molecular weight of 474.54 g/mol. Its IUPAC name is propan-2-yl 4-[5-cyano-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[5-cyano-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID57394950
Molecular FormulaC21H26N6O5S
Molecular Weight474.54 g/mol
Exact Mass474.17
IUPAC Namepropan-2-yl 4-[5-cyano-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCc1nc(S(C)(=O)=O)ccc1Nc1ncnc(OC2CCN(C(=O)OC(C)C)CC2)c1C#N
InChIInChI=1S/C21H26N6O5S/c1-13(2)31-21(28)27-9-7-15(8-10-27)32-20-16(11-22)19(23-12-24-20)26-17-5-6-18(25-14(17)3)33(4,29)30/h5-6,12-13,15H,7-10H2,1-4H3,(H,23,24,26)
InChIKeyDIPLWGMUWUMWSF-UHFFFAOYSA-N
XLogP2.59
TPSA147.40 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[5-cyano-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[5-cyano-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 57394950) is propan-2-yl 4-[5-cyano-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[5-cyano-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[5-cyano-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate is Cc1nc(S(C)(=O)=O)ccc1Nc1ncnc(OC2CCN(C(=O)OC(C)C)CC2)c1C#N.
What is the InChIKey of propan-2-yl 4-[5-cyano-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is DIPLWGMUWUMWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O5S/c1-13(2)31-21(28)27-9-7-15(8-10-27)32-20-16(11-22)19(23-12-24-20)26-17-5-6-18(25-14(17)3)33(4,29)30/h5-6,12-13,15H,7-10H2,1-4H3,(H,23,24,26).
What are the key properties of propan-2-yl 4-[5-cyano-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
propan-2-yl 4-[5-cyano-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 474.54 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[5-cyano-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 57394950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).