4-[(3,3-difluoropiperidin-4-yl)methoxy]-N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-5-fluoropyrimidin-2-amine

C22H28F3N5O2 — CID 165385632

IUPAC4-[(3,3-difluoropiperidin-4-yl)methoxy]-N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-5-fluoropyrimidin-2-amine
SMILESC[C@@H]1CN(c2ccc(Nc3ncc(F)c(OCC4CCNCC4(F)F)n3)cc2)C[C@H](C)O1
InChIInChI=1S/C22H28F3N5O2/c1-14-10-30(11-15(2)32-14)18-5-3-17(4-6-18)28-21-27-9-19(23)20(29-21)31-12-16-7-8-26-13-22(16,24)25/h3-6,9,14-16,26H,7-8,10-13H2,1-2H3,(H,27,28,29)/t14-,15+,16?
InChIKeyMASVUBKRRKAUBV-XYPWUTKMSA-N
MW451.49 g/mol
LogP3.60
Rot. Bonds6

About 4-[(3,3-difluoropiperidin-4-yl)methoxy]-N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-5-fluoropyrimidin-2-amine

4-[(3,3-difluoropiperidin-4-yl)methoxy]-N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-5-fluoropyrimidin-2-amine (PubChem CID 165385632) has the molecular formula C22H28F3N5O2 and a molecular weight of 451.49 g/mol. Its IUPAC name is 4-[(3,3-difluoropiperidin-4-yl)methoxy]-N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-5-fluoropyrimidin-2-amine.

Molecular Properties

Compound Name4-[(3,3-difluoropiperidin-4-yl)methoxy]-N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-5-fluoropyrimidin-2-amine
PubChem CID165385632
Molecular FormulaC22H28F3N5O2
Molecular Weight451.49 g/mol
Exact Mass451.22
IUPAC Name4-[(3,3-difluoropiperidin-4-yl)methoxy]-N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-5-fluoropyrimidin-2-amine
SMILESC[C@@H]1CN(c2ccc(Nc3ncc(F)c(OCC4CCNCC4(F)F)n3)cc2)C[C@H](C)O1
InChIInChI=1S/C22H28F3N5O2/c1-14-10-30(11-15(2)32-14)18-5-3-17(4-6-18)28-21-27-9-19(23)20(29-21)31-12-16-7-8-26-13-22(16,24)25/h3-6,9,14-16,26H,7-8,10-13H2,1-2H3,(H,27,28,29)/t14-,15+,16?
InChIKeyMASVUBKRRKAUBV-XYPWUTKMSA-N
XLogP3.60
TPSA71.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.49
LogP ≤ 53.60
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-[(3,3-difluoropiperidin-4-yl)methoxy]-N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-5-fluoropyrimidin-2-amine?
The IUPAC name of 4-[(3,3-difluoropiperidin-4-yl)methoxy]-N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-5-fluoropyrimidin-2-amine (CID 165385632) is 4-[(3,3-difluoropiperidin-4-yl)methoxy]-N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-5-fluoropyrimidin-2-amine.
What is the SMILES notation for 4-[(3,3-difluoropiperidin-4-yl)methoxy]-N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-5-fluoropyrimidin-2-amine?
The canonical SMILES for 4-[(3,3-difluoropiperidin-4-yl)methoxy]-N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-5-fluoropyrimidin-2-amine is C[C@@H]1CN(c2ccc(Nc3ncc(F)c(OCC4CCNCC4(F)F)n3)cc2)C[C@H](C)O1.
What is the InChIKey of 4-[(3,3-difluoropiperidin-4-yl)methoxy]-N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-5-fluoropyrimidin-2-amine?
The InChIKey is MASVUBKRRKAUBV-XYPWUTKMSA-N. The full InChI is InChI=1S/C22H28F3N5O2/c1-14-10-30(11-15(2)32-14)18-5-3-17(4-6-18)28-21-27-9-19(23)20(29-21)31-12-16-7-8-26-13-22(16,24)25/h3-6,9,14-16,26H,7-8,10-13H2,1-2H3,(H,27,28,29)/t14-,15+,16?.
What are the key properties of 4-[(3,3-difluoropiperidin-4-yl)methoxy]-N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-5-fluoropyrimidin-2-amine?
4-[(3,3-difluoropiperidin-4-yl)methoxy]-N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-5-fluoropyrimidin-2-amine has a molecular weight of 451.49 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,3-difluoropiperidin-4-yl)methoxy]-N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-5-fluoropyrimidin-2-amine is sourced from PubChem (CID 165385632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).