[3-[5-[2-amino-4-(2,6-diethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]-2-fluorophenyl]-5-methoxyphenyl] methanesulfonate

C27H29FN4O5S — CID 59763938

IUPAC[3-[5-[2-amino-4-(2,6-diethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]-2-fluorophenyl]-5-methoxyphenyl] methanesulfonate
SMILESCCc1cc(C2(c3ccc(F)c(-c4cc(OC)cc(OS(C)(=O)=O)c4)c3)N=C(N)N(C)C2=O)cc(CC)n1
InChIInChI=1S/C27H29FN4O5S/c1-6-19-12-18(13-20(7-2)30-19)27(25(33)32(3)26(29)31-27)17-8-9-24(28)23(14-17)16-10-21(36-4)15-22(11-16)37-38(5,34)35/h8-15H,6-7H2,1-5H3,(H2,29,31)
InChIKeyDTNOMEFYVNXPEB-UHFFFAOYSA-N
MW540.62 g/mol
LogP3.39
Rot. Bonds8

About [3-[5-[2-amino-4-(2,6-diethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]-2-fluorophenyl]-5-methoxyphenyl] methanesulfonate

[3-[5-[2-amino-4-(2,6-diethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]-2-fluorophenyl]-5-methoxyphenyl] methanesulfonate (PubChem CID 59763938) has the molecular formula C27H29FN4O5S and a molecular weight of 540.62 g/mol. Its IUPAC name is [3-[5-[2-amino-4-(2,6-diethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]-2-fluorophenyl]-5-methoxyphenyl] methanesulfonate.

Molecular Properties

Compound Name[3-[5-[2-amino-4-(2,6-diethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]-2-fluorophenyl]-5-methoxyphenyl] methanesulfonate
PubChem CID59763938
Molecular FormulaC27H29FN4O5S
Molecular Weight540.62 g/mol
Exact Mass540.18
IUPAC Name[3-[5-[2-amino-4-(2,6-diethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]-2-fluorophenyl]-5-methoxyphenyl] methanesulfonate
SMILESCCc1cc(C2(c3ccc(F)c(-c4cc(OC)cc(OS(C)(=O)=O)c4)c3)N=C(N)N(C)C2=O)cc(CC)n1
InChIInChI=1S/C27H29FN4O5S/c1-6-19-12-18(13-20(7-2)30-19)27(25(33)32(3)26(29)31-27)17-8-9-24(28)23(14-17)16-10-21(36-4)15-22(11-16)37-38(5,34)35/h8-15H,6-7H2,1-5H3,(H2,29,31)
InChIKeyDTNOMEFYVNXPEB-UHFFFAOYSA-N
XLogP3.39
TPSA124.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.62
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[5-[2-amino-4-(2,6-diethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]-2-fluorophenyl]-5-methoxyphenyl] methanesulfonate?
The IUPAC name of [3-[5-[2-amino-4-(2,6-diethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]-2-fluorophenyl]-5-methoxyphenyl] methanesulfonate (CID 59763938) is [3-[5-[2-amino-4-(2,6-diethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]-2-fluorophenyl]-5-methoxyphenyl] methanesulfonate.
What is the SMILES notation for [3-[5-[2-amino-4-(2,6-diethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]-2-fluorophenyl]-5-methoxyphenyl] methanesulfonate?
The canonical SMILES for [3-[5-[2-amino-4-(2,6-diethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]-2-fluorophenyl]-5-methoxyphenyl] methanesulfonate is CCc1cc(C2(c3ccc(F)c(-c4cc(OC)cc(OS(C)(=O)=O)c4)c3)N=C(N)N(C)C2=O)cc(CC)n1.
What is the InChIKey of [3-[5-[2-amino-4-(2,6-diethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]-2-fluorophenyl]-5-methoxyphenyl] methanesulfonate?
The InChIKey is DTNOMEFYVNXPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O5S/c1-6-19-12-18(13-20(7-2)30-19)27(25(33)32(3)26(29)31-27)17-8-9-24(28)23(14-17)16-10-21(36-4)15-22(11-16)37-38(5,34)35/h8-15H,6-7H2,1-5H3,(H2,29,31).
What are the key properties of [3-[5-[2-amino-4-(2,6-diethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]-2-fluorophenyl]-5-methoxyphenyl] methanesulfonate?
[3-[5-[2-amino-4-(2,6-diethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]-2-fluorophenyl]-5-methoxyphenyl] methanesulfonate has a molecular weight of 540.62 g/mol, XLogP of 3.39, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-[2-amino-4-(2,6-diethyl-4-pyridinyl)-1-methyl-5-oxoimidazol-4-yl]-2-fluorophenyl]-5-methoxyphenyl] methanesulfonate is sourced from PubChem (CID 59763938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).