3-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-[[1-(2-hydroxy-2-methylpropyl)imidazol-2-yl]methoxy]pyrimidin-4-yl]-2-methylbenzonitrile

C27H27F2N7O2 — CID 162480872

IUPAC3-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-[[1-(2-hydroxy-2-methylpropyl)imidazol-2-yl]methoxy]pyrimidin-4-yl]-2-methylbenzonitrile
SMILESCc1cc(-c2c(OCc3nccn3CC(C)(C)O)nc(N)nc2-c2cccc(C#N)c2C)cc(C(F)F)n1
InChIInChI=1S/C27H27F2N7O2/c1-15-10-18(11-20(33-15)24(28)29)22-23(19-7-5-6-17(12-30)16(19)2)34-26(31)35-25(22)38-13-21-32-8-9-36(21)14-27(3,4)37/h5-11,24,37H,13-14H2,1-4H3,(H2,31,34,35)
InChIKeyDYUMHFUSZQTHRW-UHFFFAOYSA-N
MW519.56 g/mol
LogP4.76
Rot. Bonds8

About 3-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-[[1-(2-hydroxy-2-methylpropyl)imidazol-2-yl]methoxy]pyrimidin-4-yl]-2-methylbenzonitrile

3-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-[[1-(2-hydroxy-2-methylpropyl)imidazol-2-yl]methoxy]pyrimidin-4-yl]-2-methylbenzonitrile (PubChem CID 162480872) has the molecular formula C27H27F2N7O2 and a molecular weight of 519.56 g/mol. Its IUPAC name is 3-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-[[1-(2-hydroxy-2-methylpropyl)imidazol-2-yl]methoxy]pyrimidin-4-yl]-2-methylbenzonitrile.

Molecular Properties

Compound Name3-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-[[1-(2-hydroxy-2-methylpropyl)imidazol-2-yl]methoxy]pyrimidin-4-yl]-2-methylbenzonitrile
PubChem CID162480872
Molecular FormulaC27H27F2N7O2
Molecular Weight519.56 g/mol
Exact Mass519.22
IUPAC Name3-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-[[1-(2-hydroxy-2-methylpropyl)imidazol-2-yl]methoxy]pyrimidin-4-yl]-2-methylbenzonitrile
SMILESCc1cc(-c2c(OCc3nccn3CC(C)(C)O)nc(N)nc2-c2cccc(C#N)c2C)cc(C(F)F)n1
InChIInChI=1S/C27H27F2N7O2/c1-15-10-18(11-20(33-15)24(28)29)22-23(19-7-5-6-17(12-30)16(19)2)34-26(31)35-25(22)38-13-21-32-8-9-36(21)14-27(3,4)37/h5-11,24,37H,13-14H2,1-4H3,(H2,31,34,35)
InChIKeyDYUMHFUSZQTHRW-UHFFFAOYSA-N
XLogP4.76
TPSA135.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.56
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-[[1-(2-hydroxy-2-methylpropyl)imidazol-2-yl]methoxy]pyrimidin-4-yl]-2-methylbenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-[[1-(2-hydroxy-2-methylpropyl)imidazol-2-yl]methoxy]pyrimidin-4-yl]-2-methylbenzonitrile?
The IUPAC name of 3-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-[[1-(2-hydroxy-2-methylpropyl)imidazol-2-yl]methoxy]pyrimidin-4-yl]-2-methylbenzonitrile (CID 162480872) is 3-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-[[1-(2-hydroxy-2-methylpropyl)imidazol-2-yl]methoxy]pyrimidin-4-yl]-2-methylbenzonitrile.
What is the SMILES notation for 3-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-[[1-(2-hydroxy-2-methylpropyl)imidazol-2-yl]methoxy]pyrimidin-4-yl]-2-methylbenzonitrile?
The canonical SMILES for 3-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-[[1-(2-hydroxy-2-methylpropyl)imidazol-2-yl]methoxy]pyrimidin-4-yl]-2-methylbenzonitrile is Cc1cc(-c2c(OCc3nccn3CC(C)(C)O)nc(N)nc2-c2cccc(C#N)c2C)cc(C(F)F)n1.
What is the InChIKey of 3-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-[[1-(2-hydroxy-2-methylpropyl)imidazol-2-yl]methoxy]pyrimidin-4-yl]-2-methylbenzonitrile?
The InChIKey is DYUMHFUSZQTHRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N7O2/c1-15-10-18(11-20(33-15)24(28)29)22-23(19-7-5-6-17(12-30)16(19)2)34-26(31)35-25(22)38-13-21-32-8-9-36(21)14-27(3,4)37/h5-11,24,37H,13-14H2,1-4H3,(H2,31,34,35).
What are the key properties of 3-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-[[1-(2-hydroxy-2-methylpropyl)imidazol-2-yl]methoxy]pyrimidin-4-yl]-2-methylbenzonitrile?
3-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-[[1-(2-hydroxy-2-methylpropyl)imidazol-2-yl]methoxy]pyrimidin-4-yl]-2-methylbenzonitrile has a molecular weight of 519.56 g/mol, XLogP of 4.76, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-[[1-(2-hydroxy-2-methylpropyl)imidazol-2-yl]methoxy]pyrimidin-4-yl]-2-methylbenzonitrile is sourced from PubChem (CID 162480872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).