2-[[2-[2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl-methylamino]-4-pyridinyl]oxy]ethanol

C27H27F3N6O3 — CID 153393221

IUPAC2-[[2-[2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl-methylamino]-4-pyridinyl]oxy]ethanol
SMILESCc1cc(-c2c(OCCN(C)c3cc(OCCO)ccn3)nc(N)nc2-c2ccc(F)cc2)cc(C(F)F)n1
InChIInChI=1S/C27H27F3N6O3/c1-16-13-18(14-21(33-16)25(29)30)23-24(17-3-5-19(28)6-4-17)34-27(31)35-26(23)39-11-9-36(2)22-15-20(7-8-32-22)38-12-10-37/h3-8,13-15,25,37H,9-12H2,1-2H3,(H2,31,34,35)
InChIKeyWVAOXTNNPUXXAL-UHFFFAOYSA-N
MW540.55 g/mol
LogP4.45
Rot. Bonds11

About 2-[[2-[2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl-methylamino]-4-pyridinyl]oxy]ethanol

2-[[2-[2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl-methylamino]-4-pyridinyl]oxy]ethanol (PubChem CID 153393221) has the molecular formula C27H27F3N6O3 and a molecular weight of 540.55 g/mol. Its IUPAC name is 2-[[2-[2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl-methylamino]-4-pyridinyl]oxy]ethanol.

Molecular Properties

Compound Name2-[[2-[2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl-methylamino]-4-pyridinyl]oxy]ethanol
PubChem CID153393221
Molecular FormulaC27H27F3N6O3
Molecular Weight540.55 g/mol
Exact Mass540.21
IUPAC Name2-[[2-[2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl-methylamino]-4-pyridinyl]oxy]ethanol
SMILESCc1cc(-c2c(OCCN(C)c3cc(OCCO)ccn3)nc(N)nc2-c2ccc(F)cc2)cc(C(F)F)n1
InChIInChI=1S/C27H27F3N6O3/c1-16-13-18(14-21(33-16)25(29)30)23-24(17-3-5-19(28)6-4-17)34-27(31)35-26(23)39-11-9-36(2)22-15-20(7-8-32-22)38-12-10-37/h3-8,13-15,25,37H,9-12H2,1-2H3,(H2,31,34,35)
InChIKeyWVAOXTNNPUXXAL-UHFFFAOYSA-N
XLogP4.45
TPSA119.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.55
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl-methylamino]-4-pyridinyl]oxy]ethanol?
The IUPAC name of 2-[[2-[2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl-methylamino]-4-pyridinyl]oxy]ethanol (CID 153393221) is 2-[[2-[2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl-methylamino]-4-pyridinyl]oxy]ethanol.
What is the SMILES notation for 2-[[2-[2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl-methylamino]-4-pyridinyl]oxy]ethanol?
The canonical SMILES for 2-[[2-[2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl-methylamino]-4-pyridinyl]oxy]ethanol is Cc1cc(-c2c(OCCN(C)c3cc(OCCO)ccn3)nc(N)nc2-c2ccc(F)cc2)cc(C(F)F)n1.
What is the InChIKey of 2-[[2-[2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl-methylamino]-4-pyridinyl]oxy]ethanol?
The InChIKey is WVAOXTNNPUXXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N6O3/c1-16-13-18(14-21(33-16)25(29)30)23-24(17-3-5-19(28)6-4-17)34-27(31)35-26(23)39-11-9-36(2)22-15-20(7-8-32-22)38-12-10-37/h3-8,13-15,25,37H,9-12H2,1-2H3,(H2,31,34,35).
What are the key properties of 2-[[2-[2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl-methylamino]-4-pyridinyl]oxy]ethanol?
2-[[2-[2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl-methylamino]-4-pyridinyl]oxy]ethanol has a molecular weight of 540.55 g/mol, XLogP of 4.45, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl-methylamino]-4-pyridinyl]oxy]ethanol is sourced from PubChem (CID 153393221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).