propan-2-yl 4-[5-ethynyl-6-[[4-fluoro-6-(2-methylsulfonylethyl)-3-pyridinyl]oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl 4-[6-[[4-fluoro-6-(2-morpholin-4-ylethyl)-3-pyridinyl]oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate

C48H61F2N9O11S — CID 87195383

IUPACpropan-2-yl 4-[5-ethynyl-6-[[4-fluoro-6-(2-methylsulfonylethyl)-3-pyridinyl]oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl 4-[6-[[4-fluoro-6-(2-morpholin-4-ylethyl)-3-pyridinyl]oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESC#Cc1c(Oc2cnc(CCS(C)(=O)=O)cc2F)ncnc1OC1CCN(C(=O)OC(C)C)CC1.Cc1c(Oc2cnc(CCN3CCOCC3)cc2F)ncnc1OC1CCN(C(=O)OC(C)C)CC1
InChIInChI=1S/C25H34FN5O5.C23H27FN4O6S/c1-17(2)34-25(32)31-8-5-20(6-9-31)35-23-18(3)24(29-16-28-23)36-22-15-27-19(14-21(22)26)4-7-30-10-12-33-13-11-30;1-5-18-21(33-17-6-9-28(10-7-17)23(29)32-15(2)3)26-14-27-22(18)34-20-13-25-16(12-19(20)24)8-11-35(4,30)31/h14-17,20H,4-13H2,1-3H3;1,12-15,17H,6-11H2,2-4H3
InChIKeyGHLULDVMBFQSHV-UHFFFAOYSA-N
MW1010.13 g/mol
LogP6.13
Rot. Bonds16

About propan-2-yl 4-[5-ethynyl-6-[[4-fluoro-6-(2-methylsulfonylethyl)-3-pyridinyl]oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl 4-[6-[[4-fluoro-6-(2-morpholin-4-ylethyl)-3-pyridinyl]oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate

propan-2-yl 4-[5-ethynyl-6-[[4-fluoro-6-(2-methylsulfonylethyl)-3-pyridinyl]oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl 4-[6-[[4-fluoro-6-(2-morpholin-4-ylethyl)-3-pyridinyl]oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 87195383) has the molecular formula C48H61F2N9O11S and a molecular weight of 1010.13 g/mol. Its IUPAC name is propan-2-yl 4-[5-ethynyl-6-[[4-fluoro-6-(2-methylsulfonylethyl)-3-pyridinyl]oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl 4-[6-[[4-fluoro-6-(2-morpholin-4-ylethyl)-3-pyridinyl]oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[5-ethynyl-6-[[4-fluoro-6-(2-methylsulfonylethyl)-3-pyridinyl]oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl 4-[6-[[4-fluoro-6-(2-morpholin-4-ylethyl)-3-pyridinyl]oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID87195383
Molecular FormulaC48H61F2N9O11S
Molecular Weight1010.13 g/mol
Exact Mass1009.42
IUPAC Namepropan-2-yl 4-[5-ethynyl-6-[[4-fluoro-6-(2-methylsulfonylethyl)-3-pyridinyl]oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl 4-[6-[[4-fluoro-6-(2-morpholin-4-ylethyl)-3-pyridinyl]oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESC#Cc1c(Oc2cnc(CCS(C)(=O)=O)cc2F)ncnc1OC1CCN(C(=O)OC(C)C)CC1.Cc1c(Oc2cnc(CCN3CCOCC3)cc2F)ncnc1OC1CCN(C(=O)OC(C)C)CC1
InChIInChI=1S/C25H34FN5O5.C23H27FN4O6S/c1-17(2)34-25(32)31-8-5-20(6-9-31)35-23-18(3)24(29-16-28-23)36-22-15-27-19(14-21(22)26)4-7-30-10-12-33-13-11-30;1-5-18-21(33-17-6-9-28(10-7-17)23(29)32-15(2)3)26-14-27-22(18)34-20-13-25-16(12-19(20)24)8-11-35(4,30)31/h14-17,20H,4-13H2,1-3H3;1,12-15,17H,6-11H2,2-4H3
InChIKeyGHLULDVMBFQSHV-UHFFFAOYSA-N
XLogP6.13
TPSA219.95 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001010.13
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze propan-2-yl 4-[5-ethynyl-6-[[4-fluoro-6-(2-methylsulfonylethyl)-3-pyridinyl]oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl 4-[6-[[4-fluoro-6-(2-morpholin-4-ylethyl)-3-pyridinyl]oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[5-ethynyl-6-[[4-fluoro-6-(2-methylsulfonylethyl)-3-pyridinyl]oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl 4-[6-[[4-fluoro-6-(2-morpholin-4-ylethyl)-3-pyridinyl]oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[5-ethynyl-6-[[4-fluoro-6-(2-methylsulfonylethyl)-3-pyridinyl]oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl 4-[6-[[4-fluoro-6-(2-morpholin-4-ylethyl)-3-pyridinyl]oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 87195383) is propan-2-yl 4-[5-ethynyl-6-[[4-fluoro-6-(2-methylsulfonylethyl)-3-pyridinyl]oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl 4-[6-[[4-fluoro-6-(2-morpholin-4-ylethyl)-3-pyridinyl]oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[5-ethynyl-6-[[4-fluoro-6-(2-methylsulfonylethyl)-3-pyridinyl]oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl 4-[6-[[4-fluoro-6-(2-morpholin-4-ylethyl)-3-pyridinyl]oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[5-ethynyl-6-[[4-fluoro-6-(2-methylsulfonylethyl)-3-pyridinyl]oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl 4-[6-[[4-fluoro-6-(2-morpholin-4-ylethyl)-3-pyridinyl]oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate is C#Cc1c(Oc2cnc(CCS(C)(=O)=O)cc2F)ncnc1OC1CCN(C(=O)OC(C)C)CC1.Cc1c(Oc2cnc(CCN3CCOCC3)cc2F)ncnc1OC1CCN(C(=O)OC(C)C)CC1.
What is the InChIKey of propan-2-yl 4-[5-ethynyl-6-[[4-fluoro-6-(2-methylsulfonylethyl)-3-pyridinyl]oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl 4-[6-[[4-fluoro-6-(2-morpholin-4-ylethyl)-3-pyridinyl]oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is GHLULDVMBFQSHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34FN5O5.C23H27FN4O6S/c1-17(2)34-25(32)31-8-5-20(6-9-31)35-23-18(3)24(29-16-28-23)36-22-15-27-19(14-21(22)26)4-7-30-10-12-33-13-11-30;1-5-18-21(33-17-6-9-28(10-7-17)23(29)32-15(2)3)26-14-27-22(18)34-20-13-25-16(12-19(20)24)8-11-35(4,30)31/h14-17,20H,4-13H2,1-3H3;1,12-15,17H,6-11H2,2-4H3.
What are the key properties of propan-2-yl 4-[5-ethynyl-6-[[4-fluoro-6-(2-methylsulfonylethyl)-3-pyridinyl]oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl 4-[6-[[4-fluoro-6-(2-morpholin-4-ylethyl)-3-pyridinyl]oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
propan-2-yl 4-[5-ethynyl-6-[[4-fluoro-6-(2-methylsulfonylethyl)-3-pyridinyl]oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl 4-[6-[[4-fluoro-6-(2-morpholin-4-ylethyl)-3-pyridinyl]oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 1010.13 g/mol, XLogP of 6.13, 16 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[5-ethynyl-6-[[4-fluoro-6-(2-methylsulfonylethyl)-3-pyridinyl]oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate;propan-2-yl 4-[6-[[4-fluoro-6-(2-morpholin-4-ylethyl)-3-pyridinyl]oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 87195383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).