2-[[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxymethyl]-1-propan-2-ylimidazole-4-carbonitrile

C25H22F3N7O — CID 153393189

IUPAC2-[[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxymethyl]-1-propan-2-ylimidazole-4-carbonitrile
SMILESCc1cc(-c2c(OCc3nc(C#N)cn3C(C)C)nc(N)nc2-c2ccc(F)cc2)cc(C(F)F)n1
InChIInChI=1S/C25H22F3N7O/c1-13(2)35-11-18(10-29)32-20(35)12-36-24-21(16-8-14(3)31-19(9-16)23(27)28)22(33-25(30)34-24)15-4-6-17(26)7-5-15/h4-9,11,13,23H,12H2,1-3H3,(H2,30,33,34)
InChIKeyPALGEKQNOXVFCB-UHFFFAOYSA-N
MW493.49 g/mol
LogP5.40
Rot. Bonds7

About 2-[[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxymethyl]-1-propan-2-ylimidazole-4-carbonitrile

2-[[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxymethyl]-1-propan-2-ylimidazole-4-carbonitrile (PubChem CID 153393189) has the molecular formula C25H22F3N7O and a molecular weight of 493.49 g/mol. Its IUPAC name is 2-[[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxymethyl]-1-propan-2-ylimidazole-4-carbonitrile.

Molecular Properties

Compound Name2-[[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxymethyl]-1-propan-2-ylimidazole-4-carbonitrile
PubChem CID153393189
Molecular FormulaC25H22F3N7O
Molecular Weight493.49 g/mol
Exact Mass493.18
IUPAC Name2-[[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxymethyl]-1-propan-2-ylimidazole-4-carbonitrile
SMILESCc1cc(-c2c(OCc3nc(C#N)cn3C(C)C)nc(N)nc2-c2ccc(F)cc2)cc(C(F)F)n1
InChIInChI=1S/C25H22F3N7O/c1-13(2)35-11-18(10-29)32-20(35)12-36-24-21(16-8-14(3)31-19(9-16)23(27)28)22(33-25(30)34-24)15-4-6-17(26)7-5-15/h4-9,11,13,23H,12H2,1-3H3,(H2,30,33,34)
InChIKeyPALGEKQNOXVFCB-UHFFFAOYSA-N
XLogP5.40
TPSA115.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.49
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-[(1-methylsulfinylimidazol-2-yl)methoxy]pyrimidin-2-amine
CID 153393514
5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-[(5-methyl-1H-1,2,4-triazol-3-yl)methoxy]pyrimidin-2-amine
CID 153393174
5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-(1H-imidazol-2-ylmethoxy)pyrimidin-2-amine
CID 153393123
1-[5-[[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxymethyl]tetrazol-1-yl]-2-methylpropan-2-ol
CID 162480989
5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-[(2-fluoro-3-propan-2-ylphenyl)methoxy]pyrimidin-2-amine
CID 162480859
2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl carbamate
CID 175094135
lithium 2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyacetate
CID 153393409
4-(1,3-benzothiazol-2-ylmethoxy)-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-2-amine
CID 153393515
5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-(2-pyridin-2-ylethoxy)pyrimidin-2-amine
CID 153393430
5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-[[5-ethyl-3-(3-methoxy-2-methylpropyl)triazol-4-yl]methoxy]-6-(4-fluorophenyl)pyrimidin-2-amine
CID 166843263
4-[6-[[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxymethyl]-2-pyridinyl]-2,2-dimethylbut-3-ynal
CID 153393141
2-[[6-[[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxymethyl]-2-pyridinyl]methylamino]acetaldehyde
CID 153393233

Frequently Asked Questions

What is the IUPAC name of 2-[[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxymethyl]-1-propan-2-ylimidazole-4-carbonitrile?
The IUPAC name of 2-[[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxymethyl]-1-propan-2-ylimidazole-4-carbonitrile (CID 153393189) is 2-[[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxymethyl]-1-propan-2-ylimidazole-4-carbonitrile.
What is the SMILES notation for 2-[[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxymethyl]-1-propan-2-ylimidazole-4-carbonitrile?
The canonical SMILES for 2-[[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxymethyl]-1-propan-2-ylimidazole-4-carbonitrile is Cc1cc(-c2c(OCc3nc(C#N)cn3C(C)C)nc(N)nc2-c2ccc(F)cc2)cc(C(F)F)n1.
What is the InChIKey of 2-[[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxymethyl]-1-propan-2-ylimidazole-4-carbonitrile?
The InChIKey is PALGEKQNOXVFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N7O/c1-13(2)35-11-18(10-29)32-20(35)12-36-24-21(16-8-14(3)31-19(9-16)23(27)28)22(33-25(30)34-24)15-4-6-17(26)7-5-15/h4-9,11,13,23H,12H2,1-3H3,(H2,30,33,34).
What are the key properties of 2-[[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxymethyl]-1-propan-2-ylimidazole-4-carbonitrile?
2-[[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxymethyl]-1-propan-2-ylimidazole-4-carbonitrile has a molecular weight of 493.49 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxymethyl]-1-propan-2-ylimidazole-4-carbonitrile is sourced from PubChem (CID 153393189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).