2-[6-[[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxymethyl]-2-pyridinyl]-2-ethylbutanenitrile

C29H27F3N6O — CID 153393162

IUPAC2-[6-[[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxymethyl]-2-pyridinyl]-2-ethylbutanenitrile
SMILESCCC(C#N)(CC)c1cccc(COc2nc(N)nc(-c3ccc(F)cc3)c2-c2cc(C)nc(C(F)F)c2)n1
InChIInChI=1S/C29H27F3N6O/c1-4-29(5-2,16-33)23-8-6-7-21(36-23)15-39-27-24(19-13-17(3)35-22(14-19)26(31)32)25(37-28(34)38-27)18-9-11-20(30)12-10-18/h6-14,26H,4-5,15H2,1-3H3,(H2,34,37,38)
InChIKeyZEWUCXXJRYWFAJ-UHFFFAOYSA-N
MW532.57 g/mol
LogP6.73
Rot. Bonds9

About 2-[6-[[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxymethyl]-2-pyridinyl]-2-ethylbutanenitrile

2-[6-[[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxymethyl]-2-pyridinyl]-2-ethylbutanenitrile (PubChem CID 153393162) has the molecular formula C29H27F3N6O and a molecular weight of 532.57 g/mol. Its IUPAC name is 2-[6-[[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxymethyl]-2-pyridinyl]-2-ethylbutanenitrile.

Molecular Properties

Compound Name2-[6-[[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxymethyl]-2-pyridinyl]-2-ethylbutanenitrile
PubChem CID153393162
Molecular FormulaC29H27F3N6O
Molecular Weight532.57 g/mol
Exact Mass532.22
IUPAC Name2-[6-[[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxymethyl]-2-pyridinyl]-2-ethylbutanenitrile
SMILESCCC(C#N)(CC)c1cccc(COc2nc(N)nc(-c3ccc(F)cc3)c2-c2cc(C)nc(C(F)F)c2)n1
InChIInChI=1S/C29H27F3N6O/c1-4-29(5-2,16-33)23-8-6-7-21(36-23)15-39-27-24(19-13-17(3)35-22(14-19)26(31)32)25(37-28(34)38-27)18-9-11-20(30)12-10-18/h6-14,26H,4-5,15H2,1-3H3,(H2,34,37,38)
InChIKeyZEWUCXXJRYWFAJ-UHFFFAOYSA-N
XLogP6.73
TPSA110.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.57
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxymethyl]-2-pyridinyl]-2-ethylbutanenitrile?
The IUPAC name of 2-[6-[[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxymethyl]-2-pyridinyl]-2-ethylbutanenitrile (CID 153393162) is 2-[6-[[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxymethyl]-2-pyridinyl]-2-ethylbutanenitrile.
What is the SMILES notation for 2-[6-[[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxymethyl]-2-pyridinyl]-2-ethylbutanenitrile?
The canonical SMILES for 2-[6-[[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxymethyl]-2-pyridinyl]-2-ethylbutanenitrile is CCC(C#N)(CC)c1cccc(COc2nc(N)nc(-c3ccc(F)cc3)c2-c2cc(C)nc(C(F)F)c2)n1.
What is the InChIKey of 2-[6-[[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxymethyl]-2-pyridinyl]-2-ethylbutanenitrile?
The InChIKey is ZEWUCXXJRYWFAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N6O/c1-4-29(5-2,16-33)23-8-6-7-21(36-23)15-39-27-24(19-13-17(3)35-22(14-19)26(31)32)25(37-28(34)38-27)18-9-11-20(30)12-10-18/h6-14,26H,4-5,15H2,1-3H3,(H2,34,37,38).
What are the key properties of 2-[6-[[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxymethyl]-2-pyridinyl]-2-ethylbutanenitrile?
2-[6-[[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxymethyl]-2-pyridinyl]-2-ethylbutanenitrile has a molecular weight of 532.57 g/mol, XLogP of 6.73, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxymethyl]-2-pyridinyl]-2-ethylbutanenitrile is sourced from PubChem (CID 153393162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).