propan-2-yl 4-[6-[2-fluoro-4-(2-pyrrolidin-1-ylethylcarbamoyl)phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate

C27H36FN5O5 — CID 59856705

IUPACpropan-2-yl 4-[6-[2-fluoro-4-(2-pyrrolidin-1-ylethylcarbamoyl)phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCc1c(Oc2ccc(C(=O)NCCN3CCCC3)cc2F)ncnc1OC1CCN(C(=O)OC(C)C)CC1
InChIInChI=1S/C27H36FN5O5/c1-18(2)36-27(35)33-13-8-21(9-14-33)37-25-19(3)26(31-17-30-25)38-23-7-6-20(16-22(23)28)24(34)29-10-15-32-11-4-5-12-32/h6-7,16-18,21H,4-5,8-15H2,1-3H3,(H,29,34)
InChIKeyLHDMASOMIFRFMQ-UHFFFAOYSA-N
MW529.61 g/mol
LogP3.93
Rot. Bonds9

About propan-2-yl 4-[6-[2-fluoro-4-(2-pyrrolidin-1-ylethylcarbamoyl)phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate

propan-2-yl 4-[6-[2-fluoro-4-(2-pyrrolidin-1-ylethylcarbamoyl)phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 59856705) has the molecular formula C27H36FN5O5 and a molecular weight of 529.61 g/mol. Its IUPAC name is propan-2-yl 4-[6-[2-fluoro-4-(2-pyrrolidin-1-ylethylcarbamoyl)phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[6-[2-fluoro-4-(2-pyrrolidin-1-ylethylcarbamoyl)phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID59856705
Molecular FormulaC27H36FN5O5
Molecular Weight529.61 g/mol
Exact Mass529.27
IUPAC Namepropan-2-yl 4-[6-[2-fluoro-4-(2-pyrrolidin-1-ylethylcarbamoyl)phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCc1c(Oc2ccc(C(=O)NCCN3CCCC3)cc2F)ncnc1OC1CCN(C(=O)OC(C)C)CC1
InChIInChI=1S/C27H36FN5O5/c1-18(2)36-27(35)33-13-8-21(9-14-33)37-25-19(3)26(31-17-30-25)38-23-7-6-20(16-22(23)28)24(34)29-10-15-32-11-4-5-12-32/h6-7,16-18,21H,4-5,8-15H2,1-3H3,(H,29,34)
InChIKeyLHDMASOMIFRFMQ-UHFFFAOYSA-N
XLogP3.93
TPSA106.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.61
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

propan-2-yl 4-[6-[2-fluoro-4-(2-propan-2-yloxyethylcarbamoyl)phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 59856823
4-[6-[2-fluoro-4-(2-methoxyethylcarbamoyl)phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid
CID 141175577
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
propan-2-yl 4-[6-[2-fluoro-4-[2-(2-methylpropoxy)ethoxy]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 59856761
propan-2-yl 4-[6-(3-fluoro-1-oxidopyridin-1-ium-4-yl)oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 59856747
propan-2-yl 4-[6-[[6-(2-fluoroethyl)-2-methyl-3-pyridinyl]oxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 11362488
propan-2-yl 4-[6-[2,5-difluoro-4-[2-(1,2,4-triazol-1-yl)ethyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 59856831
propan-2-yl 4-[6-[2,3-difluoro-4-(2-methylsulfonylethyl)phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 59856776
propan-2-yl 4-[5-ethynyl-6-(2-fluoro-4-methylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 59856767
propan-2-yl 4-[5-cyclopropyl-6-(2-fluoro-4-methylsulfinylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 143023173

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[6-[2-fluoro-4-(2-pyrrolidin-1-ylethylcarbamoyl)phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[6-[2-fluoro-4-(2-pyrrolidin-1-ylethylcarbamoyl)phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 59856705) is propan-2-yl 4-[6-[2-fluoro-4-(2-pyrrolidin-1-ylethylcarbamoyl)phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[6-[2-fluoro-4-(2-pyrrolidin-1-ylethylcarbamoyl)phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[6-[2-fluoro-4-(2-pyrrolidin-1-ylethylcarbamoyl)phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate is Cc1c(Oc2ccc(C(=O)NCCN3CCCC3)cc2F)ncnc1OC1CCN(C(=O)OC(C)C)CC1.
What is the InChIKey of propan-2-yl 4-[6-[2-fluoro-4-(2-pyrrolidin-1-ylethylcarbamoyl)phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is LHDMASOMIFRFMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36FN5O5/c1-18(2)36-27(35)33-13-8-21(9-14-33)37-25-19(3)26(31-17-30-25)38-23-7-6-20(16-22(23)28)24(34)29-10-15-32-11-4-5-12-32/h6-7,16-18,21H,4-5,8-15H2,1-3H3,(H,29,34).
What are the key properties of propan-2-yl 4-[6-[2-fluoro-4-(2-pyrrolidin-1-ylethylcarbamoyl)phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
propan-2-yl 4-[6-[2-fluoro-4-(2-pyrrolidin-1-ylethylcarbamoyl)phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 529.61 g/mol, XLogP of 3.93, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[6-[2-fluoro-4-(2-pyrrolidin-1-ylethylcarbamoyl)phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 59856705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).