4-[[2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]anilino]-5-fluoropyrimidin-4-yl]oxymethyl]cyclohexan-1-ol

C23H31FN4O3 — CID 165385717

IUPAC4-[[2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]anilino]-5-fluoropyrimidin-4-yl]oxymethyl]cyclohexan-1-ol
SMILESC[C@@H]1CN(c2ccc(Nc3ncc(F)c(OCC4CCC(O)CC4)n3)cc2)C[C@H](C)O1
InChIInChI=1S/C23H31FN4O3/c1-15-12-28(13-16(2)31-15)19-7-5-18(6-8-19)26-23-25-11-21(24)22(27-23)30-14-17-3-9-20(29)10-4-17/h5-8,11,15-17,20,29H,3-4,9-10,12-14H2,1-2H3,(H,25,26,27)/t15-,16+,17?,20?
InChIKeyFXFDJIOOCZGIJY-HLVUACMISA-N
MW430.52 g/mol
LogP3.90
Rot. Bonds6

About 4-[[2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]anilino]-5-fluoropyrimidin-4-yl]oxymethyl]cyclohexan-1-ol

4-[[2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]anilino]-5-fluoropyrimidin-4-yl]oxymethyl]cyclohexan-1-ol (PubChem CID 165385717) has the molecular formula C23H31FN4O3 and a molecular weight of 430.52 g/mol. Its IUPAC name is 4-[[2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]anilino]-5-fluoropyrimidin-4-yl]oxymethyl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]anilino]-5-fluoropyrimidin-4-yl]oxymethyl]cyclohexan-1-ol
PubChem CID165385717
Molecular FormulaC23H31FN4O3
Molecular Weight430.52 g/mol
Exact Mass430.24
IUPAC Name4-[[2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]anilino]-5-fluoropyrimidin-4-yl]oxymethyl]cyclohexan-1-ol
SMILESC[C@@H]1CN(c2ccc(Nc3ncc(F)c(OCC4CCC(O)CC4)n3)cc2)C[C@H](C)O1
InChIInChI=1S/C23H31FN4O3/c1-15-12-28(13-16(2)31-15)19-7-5-18(6-8-19)26-23-25-11-21(24)22(27-23)30-14-17-3-9-20(29)10-4-17/h5-8,11,15-17,20,29H,3-4,9-10,12-14H2,1-2H3,(H,25,26,27)/t15-,16+,17?,20?
InChIKeyFXFDJIOOCZGIJY-HLVUACMISA-N
XLogP3.90
TPSA79.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.52
LogP ≤ 53.90
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 4-[[2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]anilino]-5-fluoropyrimidin-4-yl]oxymethyl]cyclohexan-1-ol?
The IUPAC name of 4-[[2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]anilino]-5-fluoropyrimidin-4-yl]oxymethyl]cyclohexan-1-ol (CID 165385717) is 4-[[2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]anilino]-5-fluoropyrimidin-4-yl]oxymethyl]cyclohexan-1-ol.
What is the SMILES notation for 4-[[2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]anilino]-5-fluoropyrimidin-4-yl]oxymethyl]cyclohexan-1-ol?
The canonical SMILES for 4-[[2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]anilino]-5-fluoropyrimidin-4-yl]oxymethyl]cyclohexan-1-ol is C[C@@H]1CN(c2ccc(Nc3ncc(F)c(OCC4CCC(O)CC4)n3)cc2)C[C@H](C)O1.
What is the InChIKey of 4-[[2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]anilino]-5-fluoropyrimidin-4-yl]oxymethyl]cyclohexan-1-ol?
The InChIKey is FXFDJIOOCZGIJY-HLVUACMISA-N. The full InChI is InChI=1S/C23H31FN4O3/c1-15-12-28(13-16(2)31-15)19-7-5-18(6-8-19)26-23-25-11-21(24)22(27-23)30-14-17-3-9-20(29)10-4-17/h5-8,11,15-17,20,29H,3-4,9-10,12-14H2,1-2H3,(H,25,26,27)/t15-,16+,17?,20?.
What are the key properties of 4-[[2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]anilino]-5-fluoropyrimidin-4-yl]oxymethyl]cyclohexan-1-ol?
4-[[2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]anilino]-5-fluoropyrimidin-4-yl]oxymethyl]cyclohexan-1-ol has a molecular weight of 430.52 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]anilino]-5-fluoropyrimidin-4-yl]oxymethyl]cyclohexan-1-ol is sourced from PubChem (CID 165385717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).