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

C20H26FN5O5S — CID 118711210

IUPACpropan-2-yl 4-[5-fluoro-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)c1F
InChIInChI=1S/C20H26FN5O5S/c1-12(2)30-20(27)26-9-7-14(8-10-26)31-19-17(21)18(22-11-23-19)25-15-5-6-16(24-13(15)3)32(4,28)29/h5-6,11-12,14H,7-10H2,1-4H3,(H,22,23,25)
InChIKeyTUMNPBPSVJSXSL-UHFFFAOYSA-N
MW467.52 g/mol
LogP2.85
Rot. Bonds6

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

propan-2-yl 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 118711210) has the molecular formula C20H26FN5O5S and a molecular weight of 467.52 g/mol. Its IUPAC name is propan-2-yl 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID118711210
Molecular FormulaC20H26FN5O5S
Molecular Weight467.52 g/mol
Exact Mass467.16
IUPAC Namepropan-2-yl 4-[5-fluoro-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)c1F
InChIInChI=1S/C20H26FN5O5S/c1-12(2)30-20(27)26-9-7-14(8-10-26)31-19-17(21)18(22-11-23-19)25-15-5-6-16(24-13(15)3)32(4,28)29/h5-6,11-12,14H,7-10H2,1-4H3,(H,22,23,25)
InChIKeyTUMNPBPSVJSXSL-UHFFFAOYSA-N
XLogP2.85
TPSA123.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 52.85
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-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 118711210) is propan-2-yl 4-[5-fluoro-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-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[5-fluoro-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)c1F.
What is the InChIKey of propan-2-yl 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is TUMNPBPSVJSXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN5O5S/c1-12(2)30-20(27)26-9-7-14(8-10-26)31-19-17(21)18(22-11-23-19)25-15-5-6-16(24-13(15)3)32(4,28)29/h5-6,11-12,14H,7-10H2,1-4H3,(H,22,23,25).
What are the key properties of propan-2-yl 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
propan-2-yl 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 467.52 g/mol, XLogP of 2.85, 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-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 118711210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).