2-[4-[[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]oxymethyl]cyclohexyl]propan-2-ol

C24H33FN4O3 — CID 165385672

IUPAC2-[4-[[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]oxymethyl]cyclohexyl]propan-2-ol
SMILESCC(C)(O)C1CCC(COc2nc(Nc3ccc(N4CCOCC4)cc3)ncc2F)CC1
InChIInChI=1S/C24H33FN4O3/c1-24(2,30)18-5-3-17(4-6-18)16-32-22-21(25)15-26-23(28-22)27-19-7-9-20(10-8-19)29-11-13-31-14-12-29/h7-10,15,17-18,30H,3-6,11-14,16H2,1-2H3,(H,26,27,28)
InChIKeyJYROPJDKZBVOKE-UHFFFAOYSA-N
MW444.55 g/mol
LogP4.15
Rot. Bonds7

About 2-[4-[[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]oxymethyl]cyclohexyl]propan-2-ol

2-[4-[[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]oxymethyl]cyclohexyl]propan-2-ol (PubChem CID 165385672) has the molecular formula C24H33FN4O3 and a molecular weight of 444.55 g/mol. Its IUPAC name is 2-[4-[[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]oxymethyl]cyclohexyl]propan-2-ol.

Molecular Properties

Compound Name2-[4-[[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]oxymethyl]cyclohexyl]propan-2-ol
PubChem CID165385672
Molecular FormulaC24H33FN4O3
Molecular Weight444.55 g/mol
Exact Mass444.25
IUPAC Name2-[4-[[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]oxymethyl]cyclohexyl]propan-2-ol
SMILESCC(C)(O)C1CCC(COc2nc(Nc3ccc(N4CCOCC4)cc3)ncc2F)CC1
InChIInChI=1S/C24H33FN4O3/c1-24(2,30)18-5-3-17(4-6-18)16-32-22-21(25)15-26-23(28-22)27-19-7-9-20(10-8-19)29-11-13-31-14-12-29/h7-10,15,17-18,30H,3-6,11-14,16H2,1-2H3,(H,26,27,28)
InChIKeyJYROPJDKZBVOKE-UHFFFAOYSA-N
XLogP4.15
TPSA79.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]oxymethyl]cyclohexyl]propan-2-ol?
The IUPAC name of 2-[4-[[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]oxymethyl]cyclohexyl]propan-2-ol (CID 165385672) is 2-[4-[[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]oxymethyl]cyclohexyl]propan-2-ol.
What is the SMILES notation for 2-[4-[[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]oxymethyl]cyclohexyl]propan-2-ol?
The canonical SMILES for 2-[4-[[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]oxymethyl]cyclohexyl]propan-2-ol is CC(C)(O)C1CCC(COc2nc(Nc3ccc(N4CCOCC4)cc3)ncc2F)CC1.
What is the InChIKey of 2-[4-[[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]oxymethyl]cyclohexyl]propan-2-ol?
The InChIKey is JYROPJDKZBVOKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33FN4O3/c1-24(2,30)18-5-3-17(4-6-18)16-32-22-21(25)15-26-23(28-22)27-19-7-9-20(10-8-19)29-11-13-31-14-12-29/h7-10,15,17-18,30H,3-6,11-14,16H2,1-2H3,(H,26,27,28).
What are the key properties of 2-[4-[[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]oxymethyl]cyclohexyl]propan-2-ol?
2-[4-[[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]oxymethyl]cyclohexyl]propan-2-ol has a molecular weight of 444.55 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]oxymethyl]cyclohexyl]propan-2-ol is sourced from PubChem (CID 165385672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).