4-[[4-(2,2-difluoroethylamino)cyclohexyl]methoxy]-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine

C23H31F2N5O2 — CID 165385713

IUPAC4-[[4-(2,2-difluoroethylamino)cyclohexyl]methoxy]-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
SMILESFC(F)CNC1CCC(COc2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)CC1
InChIInChI=1S/C23H31F2N5O2/c24-21(25)15-27-18-3-1-17(2-4-18)16-32-22-9-10-26-23(29-22)28-19-5-7-20(8-6-19)30-11-13-31-14-12-30/h5-10,17-18,21,27H,1-4,11-16H2,(H,26,28,29)
InChIKeyLFNRKPORJKJMRT-UHFFFAOYSA-N
MW447.53 g/mol
LogP3.85
Rot. Bonds9

About 4-[[4-(2,2-difluoroethylamino)cyclohexyl]methoxy]-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine

4-[[4-(2,2-difluoroethylamino)cyclohexyl]methoxy]-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine (PubChem CID 165385713) has the molecular formula C23H31F2N5O2 and a molecular weight of 447.53 g/mol. Its IUPAC name is 4-[[4-(2,2-difluoroethylamino)cyclohexyl]methoxy]-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[[4-(2,2-difluoroethylamino)cyclohexyl]methoxy]-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
PubChem CID165385713
Molecular FormulaC23H31F2N5O2
Molecular Weight447.53 g/mol
Exact Mass447.24
IUPAC Name4-[[4-(2,2-difluoroethylamino)cyclohexyl]methoxy]-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
SMILESFC(F)CNC1CCC(COc2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)CC1
InChIInChI=1S/C23H31F2N5O2/c24-21(25)15-27-18-3-1-17(2-4-18)16-32-22-9-10-26-23(29-22)28-19-5-7-20(8-6-19)30-11-13-31-14-12-30/h5-10,17-18,21,27H,1-4,11-16H2,(H,26,28,29)
InChIKeyLFNRKPORJKJMRT-UHFFFAOYSA-N
XLogP3.85
TPSA71.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[[4-(2,2-difluoroethylamino)cyclohexyl]methoxy]-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine with MolForge

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Related Compounds

Pelerasertib
CID 165385717
N-(3-fluoro-4-morpholin-2-ylphenyl)-4-(2,2,2-trifluoroethoxy)pyrimidin-2-amine
CID 68325587
N-[4-[(2R)-morpholin-2-yl]phenyl]-5-(2,2,2-trifluoroethoxy)pyrimidin-2-amine
CID 68325599
N-(4-morpholin-2-ylphenyl)-4-(2,2,2-trifluoroethoxy)pyrimidin-2-amine
CID 68325684
N-(3-chloro-4-morpholin-2-ylphenyl)-4-(2,2,2-trifluoroethoxy)pyrimidin-2-amine
CID 68325712
5-fluoro-N-(3-fluoro-4-morpholin-2-ylphenyl)-4-(2,2,2-trifluoroethoxy)pyrimidin-2-amine
CID 68325763
5-fluoro-N-(4-morpholin-2-ylphenyl)-4-(2,2,2-trifluoroethoxy)pyrimidin-2-amine
CID 68325802
N-[4-[(2S)-morpholin-2-yl]phenyl]-5-(2,2,2-trifluoroethoxy)pyrimidin-2-amine
CID 68325835
N-[4-[(2R)-morpholin-2-yl]phenyl]-4-(2,2,2-trifluoroethoxy)pyrimidin-2-amine
CID 68325839
N-(4-morpholin-4-yl-3-phenylphenyl)-4-piperidin-4-yloxypyrimidin-2-amine
CID 118307605
US9790230, Example 79
CID 118700449
US11578061, Example 276
CID 165385511

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2,2-difluoroethylamino)cyclohexyl]methoxy]-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine?
The IUPAC name of 4-[[4-(2,2-difluoroethylamino)cyclohexyl]methoxy]-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine (CID 165385713) is 4-[[4-(2,2-difluoroethylamino)cyclohexyl]methoxy]-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[[4-(2,2-difluoroethylamino)cyclohexyl]methoxy]-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine?
The canonical SMILES for 4-[[4-(2,2-difluoroethylamino)cyclohexyl]methoxy]-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine is FC(F)CNC1CCC(COc2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)CC1.
What is the InChIKey of 4-[[4-(2,2-difluoroethylamino)cyclohexyl]methoxy]-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine?
The InChIKey is LFNRKPORJKJMRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F2N5O2/c24-21(25)15-27-18-3-1-17(2-4-18)16-32-22-9-10-26-23(29-22)28-19-5-7-20(8-6-19)30-11-13-31-14-12-30/h5-10,17-18,21,27H,1-4,11-16H2,(H,26,28,29).
What are the key properties of 4-[[4-(2,2-difluoroethylamino)cyclohexyl]methoxy]-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine?
4-[[4-(2,2-difluoroethylamino)cyclohexyl]methoxy]-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine has a molecular weight of 447.53 g/mol, XLogP of 3.85, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2,2-difluoroethylamino)cyclohexyl]methoxy]-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine is sourced from PubChem (CID 165385713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).