methyl 4-[2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl]piperazine-1-carboxylate

C25H27F3N6O3 — CID 153393512

IUPACmethyl 4-[2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(CCOc2nc(N)nc(-c3ccc(F)cc3)c2-c2cc(C)nc(C(F)F)c2)CC1
InChIInChI=1S/C25H27F3N6O3/c1-15-13-17(14-19(30-15)22(27)28)20-21(16-3-5-18(26)6-4-16)31-24(29)32-23(20)37-12-11-33-7-9-34(10-8-33)25(35)36-2/h3-6,13-14,22H,7-12H2,1-2H3,(H2,29,31,32)
InChIKeyGPLKBANAAUUHCB-UHFFFAOYSA-N
MW516.52 g/mol
LogP3.94
Rot. Bonds7

About methyl 4-[2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl]piperazine-1-carboxylate

methyl 4-[2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl]piperazine-1-carboxylate (PubChem CID 153393512) has the molecular formula C25H27F3N6O3 and a molecular weight of 516.52 g/mol. Its IUPAC name is methyl 4-[2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl]piperazine-1-carboxylate
PubChem CID153393512
Molecular FormulaC25H27F3N6O3
Molecular Weight516.52 g/mol
Exact Mass516.21
IUPAC Namemethyl 4-[2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(CCOc2nc(N)nc(-c3ccc(F)cc3)c2-c2cc(C)nc(C(F)F)c2)CC1
InChIInChI=1S/C25H27F3N6O3/c1-15-13-17(14-19(30-15)22(27)28)20-21(16-3-5-18(26)6-4-16)31-24(29)32-23(20)37-12-11-33-7-9-34(10-8-33)25(35)36-2/h3-6,13-14,22H,7-12H2,1-2H3,(H2,29,31,32)
InChIKeyGPLKBANAAUUHCB-UHFFFAOYSA-N
XLogP3.94
TPSA106.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.52
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl]piperazine-1-carboxylate (CID 153393512) is methyl 4-[2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl]piperazine-1-carboxylate is COC(=O)N1CCN(CCOc2nc(N)nc(-c3ccc(F)cc3)c2-c2cc(C)nc(C(F)F)c2)CC1.
What is the InChIKey of methyl 4-[2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl]piperazine-1-carboxylate?
The InChIKey is GPLKBANAAUUHCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N6O3/c1-15-13-17(14-19(30-15)22(27)28)20-21(16-3-5-18(26)6-4-16)31-24(29)32-23(20)37-12-11-33-7-9-34(10-8-33)25(35)36-2/h3-6,13-14,22H,7-12H2,1-2H3,(H2,29,31,32).
What are the key properties of methyl 4-[2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl]piperazine-1-carboxylate?
methyl 4-[2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl]piperazine-1-carboxylate has a molecular weight of 516.52 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl]piperazine-1-carboxylate is sourced from PubChem (CID 153393512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).