N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-5-fluoro-4-[(3-fluoropiperidin-4-yl)methoxy]pyrimidin-2-amine

C22H29F2N5O2 — CID 165385598

IUPACN-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-5-fluoro-4-[(3-fluoropiperidin-4-yl)methoxy]pyrimidin-2-amine
SMILESC[C@@H]1CN(c2ccc(Nc3ncc(F)c(OCC4CCNCC4F)n3)cc2)C[C@H](C)O1
InChIInChI=1S/C22H29F2N5O2/c1-14-11-29(12-15(2)31-14)18-5-3-17(4-6-18)27-22-26-10-20(24)21(28-22)30-13-16-7-8-25-9-19(16)23/h3-6,10,14-16,19,25H,7-9,11-13H2,1-2H3,(H,26,27,28)/t14-,15+,16?,19?
InChIKeyBETYTTFIEFKJFG-JOUKPKRSSA-N
MW433.50 g/mol
LogP3.30
Rot. Bonds6

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

N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-5-fluoro-4-[(3-fluoropiperidin-4-yl)methoxy]pyrimidin-2-amine (PubChem CID 165385598) has the molecular formula C22H29F2N5O2 and a molecular weight of 433.50 g/mol. Its IUPAC name is N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-5-fluoro-4-[(3-fluoropiperidin-4-yl)methoxy]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-5-fluoro-4-[(3-fluoropiperidin-4-yl)methoxy]pyrimidin-2-amine
PubChem CID165385598
Molecular FormulaC22H29F2N5O2
Molecular Weight433.50 g/mol
Exact Mass433.23
IUPAC NameN-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-5-fluoro-4-[(3-fluoropiperidin-4-yl)methoxy]pyrimidin-2-amine
SMILESC[C@@H]1CN(c2ccc(Nc3ncc(F)c(OCC4CCNCC4F)n3)cc2)C[C@H](C)O1
InChIInChI=1S/C22H29F2N5O2/c1-14-11-29(12-15(2)31-14)18-5-3-17(4-6-18)27-22-26-10-20(24)21(28-22)30-13-16-7-8-25-9-19(16)23/h3-6,10,14-16,19,25H,7-9,11-13H2,1-2H3,(H,26,27,28)/t14-,15+,16?,19?
InChIKeyBETYTTFIEFKJFG-JOUKPKRSSA-N
XLogP3.30
TPSA71.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 53.30
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 N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-5-fluoro-4-[(3-fluoropiperidin-4-yl)methoxy]pyrimidin-2-amine?
The IUPAC name of N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-5-fluoro-4-[(3-fluoropiperidin-4-yl)methoxy]pyrimidin-2-amine (CID 165385598) is N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-5-fluoro-4-[(3-fluoropiperidin-4-yl)methoxy]pyrimidin-2-amine.
What is the SMILES notation for N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-5-fluoro-4-[(3-fluoropiperidin-4-yl)methoxy]pyrimidin-2-amine?
The canonical SMILES for N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-5-fluoro-4-[(3-fluoropiperidin-4-yl)methoxy]pyrimidin-2-amine is C[C@@H]1CN(c2ccc(Nc3ncc(F)c(OCC4CCNCC4F)n3)cc2)C[C@H](C)O1.
What is the InChIKey of N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-5-fluoro-4-[(3-fluoropiperidin-4-yl)methoxy]pyrimidin-2-amine?
The InChIKey is BETYTTFIEFKJFG-JOUKPKRSSA-N. The full InChI is InChI=1S/C22H29F2N5O2/c1-14-11-29(12-15(2)31-14)18-5-3-17(4-6-18)27-22-26-10-20(24)21(28-22)30-13-16-7-8-25-9-19(16)23/h3-6,10,14-16,19,25H,7-9,11-13H2,1-2H3,(H,26,27,28)/t14-,15+,16?,19?.
What are the key properties of N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-5-fluoro-4-[(3-fluoropiperidin-4-yl)methoxy]pyrimidin-2-amine?
N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-5-fluoro-4-[(3-fluoropiperidin-4-yl)methoxy]pyrimidin-2-amine has a molecular weight of 433.50 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-5-fluoro-4-[(3-fluoropiperidin-4-yl)methoxy]pyrimidin-2-amine is sourced from PubChem (CID 165385598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).