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

C21H27F2N5O6S — CID 57403665

IUPACpropan-2-yl 4-[5-(difluoromethoxy)-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)c1OC(F)F
InChIInChI=1S/C21H27F2N5O6S/c1-12(2)32-21(29)28-9-7-14(8-10-28)33-19-17(34-20(22)23)18(24-11-25-19)27-15-5-6-16(26-13(15)3)35(4,30)31/h5-6,11-12,14,20H,7-10H2,1-4H3,(H,24,25,27)
InChIKeySZLINIYVVBLSNB-UHFFFAOYSA-N
MW515.54 g/mol
LogP3.32
Rot. Bonds8

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

propan-2-yl 4-[5-(difluoromethoxy)-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 57403665) has the molecular formula C21H27F2N5O6S and a molecular weight of 515.54 g/mol. Its IUPAC name is propan-2-yl 4-[5-(difluoromethoxy)-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[5-(difluoromethoxy)-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID57403665
Molecular FormulaC21H27F2N5O6S
Molecular Weight515.54 g/mol
Exact Mass515.17
IUPAC Namepropan-2-yl 4-[5-(difluoromethoxy)-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)c1OC(F)F
InChIInChI=1S/C21H27F2N5O6S/c1-12(2)32-21(29)28-9-7-14(8-10-28)33-19-17(34-20(22)23)18(24-11-25-19)27-15-5-6-16(26-13(15)3)35(4,30)31/h5-6,11-12,14,20H,7-10H2,1-4H3,(H,24,25,27)
InChIKeySZLINIYVVBLSNB-UHFFFAOYSA-N
XLogP3.32
TPSA132.84 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.54
LogP ≤ 53.32
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-(difluoromethoxy)-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[5-(difluoromethoxy)-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 57403665) is propan-2-yl 4-[5-(difluoromethoxy)-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-(difluoromethoxy)-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[5-(difluoromethoxy)-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)c1OC(F)F.
What is the InChIKey of propan-2-yl 4-[5-(difluoromethoxy)-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is SZLINIYVVBLSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F2N5O6S/c1-12(2)32-21(29)28-9-7-14(8-10-28)33-19-17(34-20(22)23)18(24-11-25-19)27-15-5-6-16(26-13(15)3)35(4,30)31/h5-6,11-12,14,20H,7-10H2,1-4H3,(H,24,25,27).
What are the key properties of propan-2-yl 4-[5-(difluoromethoxy)-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
propan-2-yl 4-[5-(difluoromethoxy)-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 515.54 g/mol, XLogP of 3.32, 8 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-(difluoromethoxy)-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 57403665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).