propan-2-yl 4-[6-[N-fluoro-4-(2-methoxyethylamino)anilino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate

C23H32FN5O4 — CID 87864836

IUPACpropan-2-yl 4-[6-[N-fluoro-4-(2-methoxyethylamino)anilino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCOCCNc1ccc(N(F)c2ncnc(OC3CCN(C(=O)OC(C)C)CC3)c2C)cc1
InChIInChI=1S/C23H32FN5O4/c1-16(2)32-23(30)28-12-9-20(10-13-28)33-22-17(3)21(26-15-27-22)29(24)19-7-5-18(6-8-19)25-11-14-31-4/h5-8,15-16,20,25H,9-14H2,1-4H3
InChIKeyNJFAZBIXFPVFBM-UHFFFAOYSA-N
MW461.54 g/mol
LogP4.25
Rot. Bonds9

About propan-2-yl 4-[6-[N-fluoro-4-(2-methoxyethylamino)anilino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate

propan-2-yl 4-[6-[N-fluoro-4-(2-methoxyethylamino)anilino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 87864836) has the molecular formula C23H32FN5O4 and a molecular weight of 461.54 g/mol. Its IUPAC name is propan-2-yl 4-[6-[N-fluoro-4-(2-methoxyethylamino)anilino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[6-[N-fluoro-4-(2-methoxyethylamino)anilino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID87864836
Molecular FormulaC23H32FN5O4
Molecular Weight461.54 g/mol
Exact Mass461.24
IUPAC Namepropan-2-yl 4-[6-[N-fluoro-4-(2-methoxyethylamino)anilino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCOCCNc1ccc(N(F)c2ncnc(OC3CCN(C(=O)OC(C)C)CC3)c2C)cc1
InChIInChI=1S/C23H32FN5O4/c1-16(2)32-23(30)28-12-9-20(10-13-28)33-22-17(3)21(26-15-27-22)29(24)19-7-5-18(6-8-19)25-11-14-31-4/h5-8,15-16,20,25H,9-14H2,1-4H3
InChIKeyNJFAZBIXFPVFBM-UHFFFAOYSA-N
XLogP4.25
TPSA89.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[6-[N-fluoro-4-(2-methoxyethylamino)anilino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[6-[N-fluoro-4-(2-methoxyethylamino)anilino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 87864836) is propan-2-yl 4-[6-[N-fluoro-4-(2-methoxyethylamino)anilino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[6-[N-fluoro-4-(2-methoxyethylamino)anilino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[6-[N-fluoro-4-(2-methoxyethylamino)anilino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate is COCCNc1ccc(N(F)c2ncnc(OC3CCN(C(=O)OC(C)C)CC3)c2C)cc1.
What is the InChIKey of propan-2-yl 4-[6-[N-fluoro-4-(2-methoxyethylamino)anilino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is NJFAZBIXFPVFBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32FN5O4/c1-16(2)32-23(30)28-12-9-20(10-13-28)33-22-17(3)21(26-15-27-22)29(24)19-7-5-18(6-8-19)25-11-14-31-4/h5-8,15-16,20,25H,9-14H2,1-4H3.
What are the key properties of propan-2-yl 4-[6-[N-fluoro-4-(2-methoxyethylamino)anilino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
propan-2-yl 4-[6-[N-fluoro-4-(2-methoxyethylamino)anilino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 461.54 g/mol, XLogP of 4.25, 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-[N-fluoro-4-(2-methoxyethylamino)anilino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 87864836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).