tert-butyl N-[4-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]cyclohexyl]carbamate

C22H26FN7O4 — CID 70650265

IUPACtert-butyl N-[4-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(Nc2nc(-c3cnc4ccc(F)cn34)ncc2[N+](=O)[O-])CC1
InChIInChI=1S/C22H26FN7O4/c1-22(2,3)34-21(31)27-15-7-5-14(6-8-15)26-20-17(30(32)33)11-25-19(28-20)16-10-24-18-9-4-13(23)12-29(16)18/h4,9-12,14-15H,5-8H2,1-3H3,(H,27,31)(H,25,26,28)
InChIKeyFIYUJBQQWYKMBT-UHFFFAOYSA-N
MW471.49 g/mol
LogP4.09
Rot. Bonds5

About tert-butyl N-[4-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]cyclohexyl]carbamate

tert-butyl N-[4-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]cyclohexyl]carbamate (PubChem CID 70650265) has the molecular formula C22H26FN7O4 and a molecular weight of 471.49 g/mol. Its IUPAC name is tert-butyl N-[4-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]cyclohexyl]carbamate
PubChem CID70650265
Molecular FormulaC22H26FN7O4
Molecular Weight471.49 g/mol
Exact Mass471.20
IUPAC Nametert-butyl N-[4-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(Nc2nc(-c3cnc4ccc(F)cn34)ncc2[N+](=O)[O-])CC1
InChIInChI=1S/C22H26FN7O4/c1-22(2,3)34-21(31)27-15-7-5-14(6-8-15)26-20-17(30(32)33)11-25-19(28-20)16-10-24-18-9-4-13(23)12-29(16)18/h4,9-12,14-15H,5-8H2,1-3H3,(H,27,31)(H,25,26,28)
InChIKeyFIYUJBQQWYKMBT-UHFFFAOYSA-N
XLogP4.09
TPSA136.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.49
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]cyclohexyl]carbamate (CID 70650265) is tert-butyl N-[4-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCC(Nc2nc(-c3cnc4ccc(F)cn34)ncc2[N+](=O)[O-])CC1.
What is the InChIKey of tert-butyl N-[4-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]cyclohexyl]carbamate?
The InChIKey is FIYUJBQQWYKMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN7O4/c1-22(2,3)34-21(31)27-15-7-5-14(6-8-15)26-20-17(30(32)33)11-25-19(28-20)16-10-24-18-9-4-13(23)12-29(16)18/h4,9-12,14-15H,5-8H2,1-3H3,(H,27,31)(H,25,26,28).
What are the key properties of tert-butyl N-[4-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]cyclohexyl]carbamate?
tert-butyl N-[4-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]cyclohexyl]carbamate has a molecular weight of 471.49 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 70650265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).