5-fluoro-N-(4-morpholin-4-ylphenyl)-4-[[1-(1,1,1-trifluoropropan-2-ylamino)piperidin-4-yl]methoxy]pyrimidin-2-amine

C23H30F4N6O2 — CID 167346795

IUPAC5-fluoro-N-(4-morpholin-4-ylphenyl)-4-[[1-(1,1,1-trifluoropropan-2-ylamino)piperidin-4-yl]methoxy]pyrimidin-2-amine
SMILESCC(NN1CCC(COc2nc(Nc3ccc(N4CCOCC4)cc3)ncc2F)CC1)C(F)(F)F
InChIInChI=1S/C23H30F4N6O2/c1-16(23(25,26)27)31-33-8-6-17(7-9-33)15-35-21-20(24)14-28-22(30-21)29-18-2-4-19(5-3-18)32-10-12-34-13-11-32/h2-5,14,16-17,31H,6-13,15H2,1H3,(H,28,29,30)
InChIKeyJNXOQUQSFKVDLG-UHFFFAOYSA-N
MW498.53 g/mol
LogP3.74
Rot. Bonds8

About 5-fluoro-N-(4-morpholin-4-ylphenyl)-4-[[1-(1,1,1-trifluoropropan-2-ylamino)piperidin-4-yl]methoxy]pyrimidin-2-amine

5-fluoro-N-(4-morpholin-4-ylphenyl)-4-[[1-(1,1,1-trifluoropropan-2-ylamino)piperidin-4-yl]methoxy]pyrimidin-2-amine (PubChem CID 167346795) has the molecular formula C23H30F4N6O2 and a molecular weight of 498.53 g/mol. Its IUPAC name is 5-fluoro-N-(4-morpholin-4-ylphenyl)-4-[[1-(1,1,1-trifluoropropan-2-ylamino)piperidin-4-yl]methoxy]pyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-N-(4-morpholin-4-ylphenyl)-4-[[1-(1,1,1-trifluoropropan-2-ylamino)piperidin-4-yl]methoxy]pyrimidin-2-amine
PubChem CID167346795
Molecular FormulaC23H30F4N6O2
Molecular Weight498.53 g/mol
Exact Mass498.24
IUPAC Name5-fluoro-N-(4-morpholin-4-ylphenyl)-4-[[1-(1,1,1-trifluoropropan-2-ylamino)piperidin-4-yl]methoxy]pyrimidin-2-amine
SMILESCC(NN1CCC(COc2nc(Nc3ccc(N4CCOCC4)cc3)ncc2F)CC1)C(F)(F)F
InChIInChI=1S/C23H30F4N6O2/c1-16(23(25,26)27)31-33-8-6-17(7-9-33)15-35-21-20(24)14-28-22(30-21)29-18-2-4-19(5-3-18)32-10-12-34-13-11-32/h2-5,14,16-17,31H,6-13,15H2,1H3,(H,28,29,30)
InChIKeyJNXOQUQSFKVDLG-UHFFFAOYSA-N
XLogP3.74
TPSA74.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.53
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-N-(4-morpholin-4-ylphenyl)-4-[[4-(trifluoromethyl)cyclohexyl]methoxy]pyrimidin-2-amine
CID 175805445
5-fluoro-4-[[4-(methylamino)cyclohexyl]methoxy]-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 165385739
4-[[4-(aminomethyl)cyclohexyl]methoxy]-5-methoxy-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 165385710
4-[(3,3-difluoropiperidin-4-yl)methoxy]-5-fluoro-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 165385913
4-N-cyclohexyl-5-fluoro-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
CID 11710471
5-fluoro-4-(1-methylpyrazol-4-yl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 117078807
2-[4-[[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]oxymethyl]cyclohexyl]propan-2-ol
CID 165385737
5-fluoro-4-(3-fluoro-5-morpholin-4-ylphenyl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 117077966
5-chloro-4-[[4-(2,2-difluoroethylamino)cyclohexyl]methoxy]-N-(3-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 165385571
(3S)-1-[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-ol
CID 165402838
4-(cyclohexylmethoxy)-5-fluoro-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrimidin-2-amine
CID 175805342
6-[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-3-[(3S)-3-fluoropyrrolidin-1-yl]pyridine-2-carbonitrile
CID 118620000

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-(4-morpholin-4-ylphenyl)-4-[[1-(1,1,1-trifluoropropan-2-ylamino)piperidin-4-yl]methoxy]pyrimidin-2-amine?
The IUPAC name of 5-fluoro-N-(4-morpholin-4-ylphenyl)-4-[[1-(1,1,1-trifluoropropan-2-ylamino)piperidin-4-yl]methoxy]pyrimidin-2-amine (CID 167346795) is 5-fluoro-N-(4-morpholin-4-ylphenyl)-4-[[1-(1,1,1-trifluoropropan-2-ylamino)piperidin-4-yl]methoxy]pyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-N-(4-morpholin-4-ylphenyl)-4-[[1-(1,1,1-trifluoropropan-2-ylamino)piperidin-4-yl]methoxy]pyrimidin-2-amine?
The canonical SMILES for 5-fluoro-N-(4-morpholin-4-ylphenyl)-4-[[1-(1,1,1-trifluoropropan-2-ylamino)piperidin-4-yl]methoxy]pyrimidin-2-amine is CC(NN1CCC(COc2nc(Nc3ccc(N4CCOCC4)cc3)ncc2F)CC1)C(F)(F)F.
What is the InChIKey of 5-fluoro-N-(4-morpholin-4-ylphenyl)-4-[[1-(1,1,1-trifluoropropan-2-ylamino)piperidin-4-yl]methoxy]pyrimidin-2-amine?
The InChIKey is JNXOQUQSFKVDLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F4N6O2/c1-16(23(25,26)27)31-33-8-6-17(7-9-33)15-35-21-20(24)14-28-22(30-21)29-18-2-4-19(5-3-18)32-10-12-34-13-11-32/h2-5,14,16-17,31H,6-13,15H2,1H3,(H,28,29,30).
What are the key properties of 5-fluoro-N-(4-morpholin-4-ylphenyl)-4-[[1-(1,1,1-trifluoropropan-2-ylamino)piperidin-4-yl]methoxy]pyrimidin-2-amine?
5-fluoro-N-(4-morpholin-4-ylphenyl)-4-[[1-(1,1,1-trifluoropropan-2-ylamino)piperidin-4-yl]methoxy]pyrimidin-2-amine has a molecular weight of 498.53 g/mol, XLogP of 3.74, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-(4-morpholin-4-ylphenyl)-4-[[1-(1,1,1-trifluoropropan-2-ylamino)piperidin-4-yl]methoxy]pyrimidin-2-amine is sourced from PubChem (CID 167346795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).