1-[4-[[5-[[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]amino]-2-pyridinyl]oxy]piperidin-1-yl]ethanone

C26H29F3N8O3 — CID 59507969

IUPAC1-[4-[[5-[[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]amino]-2-pyridinyl]oxy]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Oc2ccc(Nc3cc(-c4cnc(N)cc4C(F)(F)F)nc(N4CCOCC4)n3)cn2)CC1
InChIInChI=1S/C26H29F3N8O3/c1-16(38)36-6-4-18(5-7-36)40-24-3-2-17(14-32-24)33-23-13-21(34-25(35-23)37-8-10-39-11-9-37)19-15-31-22(30)12-20(19)26(27,28)29/h2-3,12-15,18H,4-11H2,1H3,(H2,30,31)(H,33,34,35)
InChIKeyGRYWQZGDWSDDAF-UHFFFAOYSA-N
MW558.57 g/mol
LogP3.50
Rot. Bonds6

About 1-[4-[[5-[[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]amino]-2-pyridinyl]oxy]piperidin-1-yl]ethanone

1-[4-[[5-[[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]amino]-2-pyridinyl]oxy]piperidin-1-yl]ethanone (PubChem CID 59507969) has the molecular formula C26H29F3N8O3 and a molecular weight of 558.57 g/mol. Its IUPAC name is 1-[4-[[5-[[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]amino]-2-pyridinyl]oxy]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[5-[[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]amino]-2-pyridinyl]oxy]piperidin-1-yl]ethanone
PubChem CID59507969
Molecular FormulaC26H29F3N8O3
Molecular Weight558.57 g/mol
Exact Mass558.23
IUPAC Name1-[4-[[5-[[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]amino]-2-pyridinyl]oxy]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Oc2ccc(Nc3cc(-c4cnc(N)cc4C(F)(F)F)nc(N4CCOCC4)n3)cn2)CC1
InChIInChI=1S/C26H29F3N8O3/c1-16(38)36-6-4-18(5-7-36)40-24-3-2-17(14-32-24)33-23-13-21(34-25(35-23)37-8-10-39-11-9-37)19-15-31-22(30)12-20(19)26(27,28)29/h2-3,12-15,18H,4-11H2,1H3,(H2,30,31)(H,33,34,35)
InChIKeyGRYWQZGDWSDDAF-UHFFFAOYSA-N
XLogP3.50
TPSA131.62 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.57
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[4-[[5-[[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]amino]-2-pyridinyl]oxy]piperidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-[[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]amino]-2-pyridinyl]oxy]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[[5-[[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]amino]-2-pyridinyl]oxy]piperidin-1-yl]ethanone (CID 59507969) is 1-[4-[[5-[[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]amino]-2-pyridinyl]oxy]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[5-[[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]amino]-2-pyridinyl]oxy]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[5-[[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]amino]-2-pyridinyl]oxy]piperidin-1-yl]ethanone is CC(=O)N1CCC(Oc2ccc(Nc3cc(-c4cnc(N)cc4C(F)(F)F)nc(N4CCOCC4)n3)cn2)CC1.
What is the InChIKey of 1-[4-[[5-[[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]amino]-2-pyridinyl]oxy]piperidin-1-yl]ethanone?
The InChIKey is GRYWQZGDWSDDAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N8O3/c1-16(38)36-6-4-18(5-7-36)40-24-3-2-17(14-32-24)33-23-13-21(34-25(35-23)37-8-10-39-11-9-37)19-15-31-22(30)12-20(19)26(27,28)29/h2-3,12-15,18H,4-11H2,1H3,(H2,30,31)(H,33,34,35).
What are the key properties of 1-[4-[[5-[[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]amino]-2-pyridinyl]oxy]piperidin-1-yl]ethanone?
1-[4-[[5-[[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]amino]-2-pyridinyl]oxy]piperidin-1-yl]ethanone has a molecular weight of 558.57 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-[[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]amino]-2-pyridinyl]oxy]piperidin-1-yl]ethanone is sourced from PubChem (CID 59507969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).