propan-2-yl 4-[6-(4-cyano-2-fluorophenoxy)-5-ethynylpyrimidin-4-yl]oxypiperidine-1-carboxylate

C22H21FN4O4 — CID 11212412

IUPACpropan-2-yl 4-[6-(4-cyano-2-fluorophenoxy)-5-ethynylpyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESC#Cc1c(Oc2ccc(C#N)cc2F)ncnc1OC1CCN(C(=O)OC(C)C)CC1
InChIInChI=1S/C22H21FN4O4/c1-4-17-20(30-16-7-9-27(10-8-16)22(28)29-14(2)3)25-13-26-21(17)31-19-6-5-15(12-24)11-18(19)23/h1,5-6,11,13-14,16H,7-10H2,2-3H3
InChIKeyRROARNPQYHNTRB-UHFFFAOYSA-N
MW424.43 g/mol
LogP3.65
Rot. Bonds5

About propan-2-yl 4-[6-(4-cyano-2-fluorophenoxy)-5-ethynylpyrimidin-4-yl]oxypiperidine-1-carboxylate

propan-2-yl 4-[6-(4-cyano-2-fluorophenoxy)-5-ethynylpyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 11212412) has the molecular formula C22H21FN4O4 and a molecular weight of 424.43 g/mol. Its IUPAC name is propan-2-yl 4-[6-(4-cyano-2-fluorophenoxy)-5-ethynylpyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[6-(4-cyano-2-fluorophenoxy)-5-ethynylpyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID11212412
Molecular FormulaC22H21FN4O4
Molecular Weight424.43 g/mol
Exact Mass424.15
IUPAC Namepropan-2-yl 4-[6-(4-cyano-2-fluorophenoxy)-5-ethynylpyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESC#Cc1c(Oc2ccc(C#N)cc2F)ncnc1OC1CCN(C(=O)OC(C)C)CC1
InChIInChI=1S/C22H21FN4O4/c1-4-17-20(30-16-7-9-27(10-8-16)22(28)29-14(2)3)25-13-26-21(17)31-19-6-5-15(12-24)11-18(19)23/h1,5-6,11,13-14,16H,7-10H2,2-3H3
InChIKeyRROARNPQYHNTRB-UHFFFAOYSA-N
XLogP3.65
TPSA97.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.43
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze propan-2-yl 4-[6-(4-cyano-2-fluorophenoxy)-5-ethynylpyrimidin-4-yl]oxypiperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

propan-2-yl 4-[6-(2-cyano-4-fluorophenoxy)-5-ethynylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 140516724
propan-2-yl 4-[5-ethynyl-6-(2-fluoro-4-methylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 59856767
propan-2-yl 4-[5-ethynyl-6-[2-fluoro-4-(trifluoromethoxy)phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 11488561
propan-2-yl 4-[5-ethynyl-6-[2-fluoro-4-(4-methoxy-2-pyridinyl)phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 59856797
4-[5-ethynyl-6-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxypyrimidin-4-yl]oxy-3-fluorobenzonitrile
CID 11408263
4-[5-ethynyl-6-(2-fluoro-4-methoxyphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid
CID 87195262
4-[5-ethynyl-6-[2-fluoro-4-(1,2,4-triazol-4-yl)phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylic acid
CID 141105688
propan-2-yl 4-[5-ethyl-6-(2-fluoro-4-methylsulfinylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 143023181
propan-2-yl 4-[5-cyclopropyl-6-(2-fluoro-4-methylsulfinylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 143023173
propan-2-yl 4-[6-[2-fluoro-4-(methanesulfonamido)phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 11386126
propan-2-yl 4-[6-[2-fluoro-4-(2-propan-2-yloxyethoxy)phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 11191059
propan-2-yl 4-[6-(2,5-difluorophenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 67540981

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[6-(4-cyano-2-fluorophenoxy)-5-ethynylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[6-(4-cyano-2-fluorophenoxy)-5-ethynylpyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 11212412) is propan-2-yl 4-[6-(4-cyano-2-fluorophenoxy)-5-ethynylpyrimidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[6-(4-cyano-2-fluorophenoxy)-5-ethynylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[6-(4-cyano-2-fluorophenoxy)-5-ethynylpyrimidin-4-yl]oxypiperidine-1-carboxylate is C#Cc1c(Oc2ccc(C#N)cc2F)ncnc1OC1CCN(C(=O)OC(C)C)CC1.
What is the InChIKey of propan-2-yl 4-[6-(4-cyano-2-fluorophenoxy)-5-ethynylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is RROARNPQYHNTRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O4/c1-4-17-20(30-16-7-9-27(10-8-16)22(28)29-14(2)3)25-13-26-21(17)31-19-6-5-15(12-24)11-18(19)23/h1,5-6,11,13-14,16H,7-10H2,2-3H3.
What are the key properties of propan-2-yl 4-[6-(4-cyano-2-fluorophenoxy)-5-ethynylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
propan-2-yl 4-[6-(4-cyano-2-fluorophenoxy)-5-ethynylpyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 424.43 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[6-(4-cyano-2-fluorophenoxy)-5-ethynylpyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 11212412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).