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

C22H31N5O5S — CID 57402865

IUPACpropan-2-yl 4-[5-ethyl-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCCc1c(Nc2ccc(S(C)(=O)=O)nc2C)ncnc1OC1CCN(C(=O)OC(C)C)CC1
InChIInChI=1S/C22H31N5O5S/c1-6-17-20(26-18-7-8-19(25-15(18)4)33(5,29)30)23-13-24-21(17)32-16-9-11-27(12-10-16)22(28)31-14(2)3/h7-8,13-14,16H,6,9-12H2,1-5H3,(H,23,24,26)
InChIKeyHEKRYOXGMAACSE-UHFFFAOYSA-N
MW477.59 g/mol
LogP3.28
Rot. Bonds7

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

propan-2-yl 4-[5-ethyl-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 57402865) has the molecular formula C22H31N5O5S and a molecular weight of 477.59 g/mol. Its IUPAC name is propan-2-yl 4-[5-ethyl-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[5-ethyl-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID57402865
Molecular FormulaC22H31N5O5S
Molecular Weight477.59 g/mol
Exact Mass477.20
IUPAC Namepropan-2-yl 4-[5-ethyl-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCCc1c(Nc2ccc(S(C)(=O)=O)nc2C)ncnc1OC1CCN(C(=O)OC(C)C)CC1
InChIInChI=1S/C22H31N5O5S/c1-6-17-20(26-18-7-8-19(25-15(18)4)33(5,29)30)23-13-24-21(17)32-16-9-11-27(12-10-16)22(28)31-14(2)3/h7-8,13-14,16H,6,9-12H2,1-5H3,(H,23,24,26)
InChIKeyHEKRYOXGMAACSE-UHFFFAOYSA-N
XLogP3.28
TPSA123.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 53.28
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-ethyl-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[5-ethyl-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 57402865) is propan-2-yl 4-[5-ethyl-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-ethyl-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[5-ethyl-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate is CCc1c(Nc2ccc(S(C)(=O)=O)nc2C)ncnc1OC1CCN(C(=O)OC(C)C)CC1.
What is the InChIKey of propan-2-yl 4-[5-ethyl-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is HEKRYOXGMAACSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O5S/c1-6-17-20(26-18-7-8-19(25-15(18)4)33(5,29)30)23-13-24-21(17)32-16-9-11-27(12-10-16)22(28)31-14(2)3/h7-8,13-14,16H,6,9-12H2,1-5H3,(H,23,24,26).
What are the key properties of propan-2-yl 4-[5-ethyl-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
propan-2-yl 4-[5-ethyl-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 477.59 g/mol, XLogP of 3.28, 7 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-ethyl-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 57402865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).