[4-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidin-1-yl]-phenylmethanone

C26H27F3N6O3 — CID 59507476

IUPAC[4-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidin-1-yl]-phenylmethanone
SMILESNc1cc(C(F)(F)F)c(-c2cc(OC3CCN(C(=O)c4ccccc4)CC3)nc(N3CCOCC3)n2)cn1
InChIInChI=1S/C26H27F3N6O3/c27-26(28,29)20-14-22(30)31-16-19(20)21-15-23(33-25(32-21)35-10-12-37-13-11-35)38-18-6-8-34(9-7-18)24(36)17-4-2-1-3-5-17/h1-5,14-16,18H,6-13H2,(H2,30,31)
InChIKeyQTSTVEUZSRGBLF-UHFFFAOYSA-N
MW528.54 g/mol
LogP3.66
Rot. Bonds5

About [4-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidin-1-yl]-phenylmethanone

[4-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidin-1-yl]-phenylmethanone (PubChem CID 59507476) has the molecular formula C26H27F3N6O3 and a molecular weight of 528.54 g/mol. Its IUPAC name is [4-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidin-1-yl]-phenylmethanone
PubChem CID59507476
Molecular FormulaC26H27F3N6O3
Molecular Weight528.54 g/mol
Exact Mass528.21
IUPAC Name[4-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidin-1-yl]-phenylmethanone
SMILESNc1cc(C(F)(F)F)c(-c2cc(OC3CCN(C(=O)c4ccccc4)CC3)nc(N3CCOCC3)n2)cn1
InChIInChI=1S/C26H27F3N6O3/c27-26(28,29)20-14-22(30)31-16-19(20)21-15-23(33-25(32-21)35-10-12-37-13-11-35)38-18-6-8-34(9-7-18)24(36)17-4-2-1-3-5-17/h1-5,14-16,18H,6-13H2,(H2,30,31)
InChIKeyQTSTVEUZSRGBLF-UHFFFAOYSA-N
XLogP3.66
TPSA106.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.54
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidin-1-yl]-phenylmethanone?
The IUPAC name of [4-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidin-1-yl]-phenylmethanone (CID 59507476) is [4-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidin-1-yl]-phenylmethanone?
The canonical SMILES for [4-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidin-1-yl]-phenylmethanone is Nc1cc(C(F)(F)F)c(-c2cc(OC3CCN(C(=O)c4ccccc4)CC3)nc(N3CCOCC3)n2)cn1.
What is the InChIKey of [4-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidin-1-yl]-phenylmethanone?
The InChIKey is QTSTVEUZSRGBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N6O3/c27-26(28,29)20-14-22(30)31-16-19(20)21-15-23(33-25(32-21)35-10-12-37-13-11-35)38-18-6-8-34(9-7-18)24(36)17-4-2-1-3-5-17/h1-5,14-16,18H,6-13H2,(H2,30,31).
What are the key properties of [4-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidin-1-yl]-phenylmethanone?
[4-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidin-1-yl]-phenylmethanone has a molecular weight of 528.54 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidin-1-yl]-phenylmethanone is sourced from PubChem (CID 59507476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).