N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-5-fluoro-4-[(4-fluoro-1-methylpiperidin-4-yl)methoxy]pyrimidin-2-amine

C23H31F2N5O2 — CID 165385773

IUPACN-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-5-fluoro-4-[(4-fluoro-1-methylpiperidin-4-yl)methoxy]pyrimidin-2-amine
SMILESC[C@@H]1CN(c2ccc(Nc3ncc(F)c(OCC4(F)CCN(C)CC4)n3)cc2)C[C@H](C)O1
InChIInChI=1S/C23H31F2N5O2/c1-16-13-30(14-17(2)32-16)19-6-4-18(5-7-19)27-22-26-12-20(24)21(28-22)31-15-23(25)8-10-29(3)11-9-23/h4-7,12,16-17H,8-11,13-15H2,1-3H3,(H,26,27,28)/t16-,17+
InChIKeyIGFXJAQPTWSUKF-CALCHBBNSA-N
MW447.53 g/mol
LogP3.79
Rot. Bonds6

About N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-5-fluoro-4-[(4-fluoro-1-methylpiperidin-4-yl)methoxy]pyrimidin-2-amine

N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-5-fluoro-4-[(4-fluoro-1-methylpiperidin-4-yl)methoxy]pyrimidin-2-amine (PubChem CID 165385773) has the molecular formula C23H31F2N5O2 and a molecular weight of 447.53 g/mol. Its IUPAC name is N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-5-fluoro-4-[(4-fluoro-1-methylpiperidin-4-yl)methoxy]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-5-fluoro-4-[(4-fluoro-1-methylpiperidin-4-yl)methoxy]pyrimidin-2-amine
PubChem CID165385773
Molecular FormulaC23H31F2N5O2
Molecular Weight447.53 g/mol
Exact Mass447.24
IUPAC NameN-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-5-fluoro-4-[(4-fluoro-1-methylpiperidin-4-yl)methoxy]pyrimidin-2-amine
SMILESC[C@@H]1CN(c2ccc(Nc3ncc(F)c(OCC4(F)CCN(C)CC4)n3)cc2)C[C@H](C)O1
InChIInChI=1S/C23H31F2N5O2/c1-16-13-30(14-17(2)32-16)19-6-4-18(5-7-19)27-22-26-12-20(24)21(28-22)31-15-23(25)8-10-29(3)11-9-23/h4-7,12,16-17H,8-11,13-15H2,1-3H3,(H,26,27,28)/t16-,17+
InChIKeyIGFXJAQPTWSUKF-CALCHBBNSA-N
XLogP3.79
TPSA62.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 53.79
H-Bond Donors ≤ 51
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-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-5-fluoro-4-[(4-fluoro-1-methylpiperidin-4-yl)methoxy]pyrimidin-2-amine?
The IUPAC name of N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-5-fluoro-4-[(4-fluoro-1-methylpiperidin-4-yl)methoxy]pyrimidin-2-amine (CID 165385773) is N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-5-fluoro-4-[(4-fluoro-1-methylpiperidin-4-yl)methoxy]pyrimidin-2-amine.
What is the SMILES notation for N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-5-fluoro-4-[(4-fluoro-1-methylpiperidin-4-yl)methoxy]pyrimidin-2-amine?
The canonical SMILES for N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-5-fluoro-4-[(4-fluoro-1-methylpiperidin-4-yl)methoxy]pyrimidin-2-amine is C[C@@H]1CN(c2ccc(Nc3ncc(F)c(OCC4(F)CCN(C)CC4)n3)cc2)C[C@H](C)O1.
What is the InChIKey of N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-5-fluoro-4-[(4-fluoro-1-methylpiperidin-4-yl)methoxy]pyrimidin-2-amine?
The InChIKey is IGFXJAQPTWSUKF-CALCHBBNSA-N. The full InChI is InChI=1S/C23H31F2N5O2/c1-16-13-30(14-17(2)32-16)19-6-4-18(5-7-19)27-22-26-12-20(24)21(28-22)31-15-23(25)8-10-29(3)11-9-23/h4-7,12,16-17H,8-11,13-15H2,1-3H3,(H,26,27,28)/t16-,17+.
What are the key properties of N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-5-fluoro-4-[(4-fluoro-1-methylpiperidin-4-yl)methoxy]pyrimidin-2-amine?
N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-5-fluoro-4-[(4-fluoro-1-methylpiperidin-4-yl)methoxy]pyrimidin-2-amine has a molecular weight of 447.53 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-5-fluoro-4-[(4-fluoro-1-methylpiperidin-4-yl)methoxy]pyrimidin-2-amine is sourced from PubChem (CID 165385773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).