4-[(3,3-difluoropiperidin-4-yl)methoxy]-5-fluoro-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine

C20H24F3N5O2 — CID 165385913

IUPAC4-[(3,3-difluoropiperidin-4-yl)methoxy]-5-fluoro-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
SMILESFc1cnc(Nc2ccc(N3CCOCC3)cc2)nc1OCC1CCNCC1(F)F
InChIInChI=1S/C20H24F3N5O2/c21-17-11-25-19(27-18(17)30-12-14-5-6-24-13-20(14,22)23)26-15-1-3-16(4-2-15)28-7-9-29-10-8-28/h1-4,11,14,24H,5-10,12-13H2,(H,25,26,27)
InChIKeyFBYMMQVJQKCVOT-UHFFFAOYSA-N
MW423.44 g/mol
LogP2.82
Rot. Bonds6

About 4-[(3,3-difluoropiperidin-4-yl)methoxy]-5-fluoro-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine

4-[(3,3-difluoropiperidin-4-yl)methoxy]-5-fluoro-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine (PubChem CID 165385913) has the molecular formula C20H24F3N5O2 and a molecular weight of 423.44 g/mol. Its IUPAC name is 4-[(3,3-difluoropiperidin-4-yl)methoxy]-5-fluoro-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[(3,3-difluoropiperidin-4-yl)methoxy]-5-fluoro-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
PubChem CID165385913
Molecular FormulaC20H24F3N5O2
Molecular Weight423.44 g/mol
Exact Mass423.19
IUPAC Name4-[(3,3-difluoropiperidin-4-yl)methoxy]-5-fluoro-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
SMILESFc1cnc(Nc2ccc(N3CCOCC3)cc2)nc1OCC1CCNCC1(F)F
InChIInChI=1S/C20H24F3N5O2/c21-17-11-25-19(27-18(17)30-12-14-5-6-24-13-20(14,22)23)26-15-1-3-16(4-2-15)28-7-9-29-10-8-28/h1-4,11,14,24H,5-10,12-13H2,(H,25,26,27)
InChIKeyFBYMMQVJQKCVOT-UHFFFAOYSA-N
XLogP2.82
TPSA71.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 52.82
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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Related Compounds

5-fluoro-4-[[4-(methylamino)cyclohexyl]methoxy]-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 165385739
5-fluoro-N-(4-morpholin-4-ylphenyl)-4-[[4-(trifluoromethyl)cyclohexyl]methoxy]pyrimidin-2-amine
CID 175805445
5-fluoro-N-(4-morpholin-4-ylphenyl)-4-[[1-(1,1,1-trifluoropropan-2-ylamino)piperidin-4-yl]methoxy]pyrimidin-2-amine
CID 167346795
4-N-cyclohexyl-5-fluoro-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
CID 11710471
4-[[4-(aminomethyl)cyclohexyl]methoxy]-5-methoxy-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 165385710
5-fluoro-4-(3-fluoro-5-morpholin-4-ylphenyl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 117077966
5-fluoro-4-(1-methylpyrazol-4-yl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 117078807
5-fluoro-4-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
CID 80811982
6-cyclopropyl-N-(4-morpholin-4-ylphenyl)-7-[(3R)-pyrrolidin-3-yl]oxyquinazolin-2-amine
CID 70889660
2-(3,3-difluoropiperidin-4-yl)oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
CID 118979028
2-[3-[[5-fluoro-4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide
CID 118729110
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 4-[(3,3-difluoropiperidin-4-yl)methoxy]-5-fluoro-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine?
The IUPAC name of 4-[(3,3-difluoropiperidin-4-yl)methoxy]-5-fluoro-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine (CID 165385913) is 4-[(3,3-difluoropiperidin-4-yl)methoxy]-5-fluoro-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[(3,3-difluoropiperidin-4-yl)methoxy]-5-fluoro-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine?
The canonical SMILES for 4-[(3,3-difluoropiperidin-4-yl)methoxy]-5-fluoro-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine is Fc1cnc(Nc2ccc(N3CCOCC3)cc2)nc1OCC1CCNCC1(F)F.
What is the InChIKey of 4-[(3,3-difluoropiperidin-4-yl)methoxy]-5-fluoro-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine?
The InChIKey is FBYMMQVJQKCVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N5O2/c21-17-11-25-19(27-18(17)30-12-14-5-6-24-13-20(14,22)23)26-15-1-3-16(4-2-15)28-7-9-29-10-8-28/h1-4,11,14,24H,5-10,12-13H2,(H,25,26,27).
What are the key properties of 4-[(3,3-difluoropiperidin-4-yl)methoxy]-5-fluoro-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine?
4-[(3,3-difluoropiperidin-4-yl)methoxy]-5-fluoro-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine has a molecular weight of 423.44 g/mol, XLogP of 2.82, 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]-5-fluoro-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine is sourced from PubChem (CID 165385913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).