[3-[2-[6-amino-1-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[4,5-c]pyridin-7-yl]ethynyl]-5-fluorophenyl] acetate

C23H24FN5O4 — CID 58758598

IUPAC[3-[2-[6-amino-1-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[4,5-c]pyridin-7-yl]ethynyl]-5-fluorophenyl] acetate
SMILESCC(=O)Oc1cc(F)cc(C#Cc2c(N)nc(N(C)C(=O)OC(C)(C)C)c3ncn(C)c23)c1
InChIInChI=1S/C23H24FN5O4/c1-13(30)32-16-10-14(9-15(24)11-16)7-8-17-19-18(26-12-28(19)5)21(27-20(17)25)29(6)22(31)33-23(2,3)4/h9-12H,1-6H3,(H2,25,27)
InChIKeyQBMDOUIDZBNUJP-UHFFFAOYSA-N
MW453.47 g/mol
LogP3.39
Rot. Bonds2

About [3-[2-[6-amino-1-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[4,5-c]pyridin-7-yl]ethynyl]-5-fluorophenyl] acetate

[3-[2-[6-amino-1-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[4,5-c]pyridin-7-yl]ethynyl]-5-fluorophenyl] acetate (PubChem CID 58758598) has the molecular formula C23H24FN5O4 and a molecular weight of 453.47 g/mol. Its IUPAC name is [3-[2-[6-amino-1-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[4,5-c]pyridin-7-yl]ethynyl]-5-fluorophenyl] acetate.

Molecular Properties

Compound Name[3-[2-[6-amino-1-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[4,5-c]pyridin-7-yl]ethynyl]-5-fluorophenyl] acetate
PubChem CID58758598
Molecular FormulaC23H24FN5O4
Molecular Weight453.47 g/mol
Exact Mass453.18
IUPAC Name[3-[2-[6-amino-1-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[4,5-c]pyridin-7-yl]ethynyl]-5-fluorophenyl] acetate
SMILESCC(=O)Oc1cc(F)cc(C#Cc2c(N)nc(N(C)C(=O)OC(C)(C)C)c3ncn(C)c23)c1
InChIInChI=1S/C23H24FN5O4/c1-13(30)32-16-10-14(9-15(24)11-16)7-8-17-19-18(26-12-28(19)5)21(27-20(17)25)29(6)22(31)33-23(2,3)4/h9-12H,1-6H3,(H2,25,27)
InChIKeyQBMDOUIDZBNUJP-UHFFFAOYSA-N
XLogP3.39
TPSA112.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.47
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[2-[6-amino-1-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[4,5-c]pyridin-7-yl]ethynyl]-5-fluorophenyl] acetate?
The IUPAC name of [3-[2-[6-amino-1-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[4,5-c]pyridin-7-yl]ethynyl]-5-fluorophenyl] acetate (CID 58758598) is [3-[2-[6-amino-1-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[4,5-c]pyridin-7-yl]ethynyl]-5-fluorophenyl] acetate.
What is the SMILES notation for [3-[2-[6-amino-1-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[4,5-c]pyridin-7-yl]ethynyl]-5-fluorophenyl] acetate?
The canonical SMILES for [3-[2-[6-amino-1-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[4,5-c]pyridin-7-yl]ethynyl]-5-fluorophenyl] acetate is CC(=O)Oc1cc(F)cc(C#Cc2c(N)nc(N(C)C(=O)OC(C)(C)C)c3ncn(C)c23)c1.
What is the InChIKey of [3-[2-[6-amino-1-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[4,5-c]pyridin-7-yl]ethynyl]-5-fluorophenyl] acetate?
The InChIKey is QBMDOUIDZBNUJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN5O4/c1-13(30)32-16-10-14(9-15(24)11-16)7-8-17-19-18(26-12-28(19)5)21(27-20(17)25)29(6)22(31)33-23(2,3)4/h9-12H,1-6H3,(H2,25,27).
What are the key properties of [3-[2-[6-amino-1-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[4,5-c]pyridin-7-yl]ethynyl]-5-fluorophenyl] acetate?
[3-[2-[6-amino-1-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[4,5-c]pyridin-7-yl]ethynyl]-5-fluorophenyl] acetate has a molecular weight of 453.47 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[6-amino-1-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[4,5-c]pyridin-7-yl]ethynyl]-5-fluorophenyl] acetate is sourced from PubChem (CID 58758598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).