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

C23H32FN5O4 — CID 59856867

IUPACpropan-2-yl 4-[6-[2-fluoro-4-(2-methoxyethylamino)anilino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCOCCNc1ccc(Nc2ncnc(OC3CCN(C(=O)OC(C)C)CC3)c2C)c(F)c1
InChIInChI=1S/C23H32FN5O4/c1-15(2)32-23(30)29-10-7-18(8-11-29)33-22-16(3)21(26-14-27-22)28-20-6-5-17(13-19(20)24)25-9-12-31-4/h5-6,13-15,18,25H,7-12H2,1-4H3,(H,26,27,28)
InChIKeyKTUPQVPEEPMWCU-UHFFFAOYSA-N
MW461.54 g/mol
LogP4.11
Rot. Bonds9

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

propan-2-yl 4-[6-[2-fluoro-4-(2-methoxyethylamino)anilino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 59856867) has the molecular formula C23H32FN5O4 and a molecular weight of 461.54 g/mol. Its IUPAC name is propan-2-yl 4-[6-[2-fluoro-4-(2-methoxyethylamino)anilino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[6-[2-fluoro-4-(2-methoxyethylamino)anilino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID59856867
Molecular FormulaC23H32FN5O4
Molecular Weight461.54 g/mol
Exact Mass461.24
IUPAC Namepropan-2-yl 4-[6-[2-fluoro-4-(2-methoxyethylamino)anilino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCOCCNc1ccc(Nc2ncnc(OC3CCN(C(=O)OC(C)C)CC3)c2C)c(F)c1
InChIInChI=1S/C23H32FN5O4/c1-15(2)32-23(30)29-10-7-18(8-11-29)33-22-16(3)21(26-14-27-22)28-20-6-5-17(13-19(20)24)25-9-12-31-4/h5-6,13-15,18,25H,7-12H2,1-4H3,(H,26,27,28)
InChIKeyKTUPQVPEEPMWCU-UHFFFAOYSA-N
XLogP4.11
TPSA97.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[6-[2-fluoro-4-(2-methoxyethylamino)anilino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[6-[2-fluoro-4-(2-methoxyethylamino)anilino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 59856867) is propan-2-yl 4-[6-[2-fluoro-4-(2-methoxyethylamino)anilino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[6-[2-fluoro-4-(2-methoxyethylamino)anilino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[6-[2-fluoro-4-(2-methoxyethylamino)anilino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate is COCCNc1ccc(Nc2ncnc(OC3CCN(C(=O)OC(C)C)CC3)c2C)c(F)c1.
What is the InChIKey of propan-2-yl 4-[6-[2-fluoro-4-(2-methoxyethylamino)anilino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is KTUPQVPEEPMWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32FN5O4/c1-15(2)32-23(30)29-10-7-18(8-11-29)33-22-16(3)21(26-14-27-22)28-20-6-5-17(13-19(20)24)25-9-12-31-4/h5-6,13-15,18,25H,7-12H2,1-4H3,(H,26,27,28).
What are the key properties of propan-2-yl 4-[6-[2-fluoro-4-(2-methoxyethylamino)anilino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
propan-2-yl 4-[6-[2-fluoro-4-(2-methoxyethylamino)anilino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 461.54 g/mol, XLogP of 4.11, 9 rotatable bonds, 2 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-methoxyethylamino)anilino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 59856867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).