tert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate

C21H24FN7O4 — CID 86692671

IUPACtert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](Nc2nc(-c3cnc4ccc(F)cn34)ncc2[N+](=O)[O-])C1
InChIInChI=1S/C21H24FN7O4/c1-21(2,3)33-20(30)27-8-4-5-14(12-27)25-19-16(29(31)32)10-24-18(26-19)15-9-23-17-7-6-13(22)11-28(15)17/h6-7,9-11,14H,4-5,8,12H2,1-3H3,(H,24,25,26)/t14-/m1/s1
InChIKeyVLDIMCRAANYRJW-CQSZACIVSA-N
MW457.47 g/mol
LogP3.65
Rot. Bonds4

About tert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate

tert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 86692671) has the molecular formula C21H24FN7O4 and a molecular weight of 457.47 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate
PubChem CID86692671
Molecular FormulaC21H24FN7O4
Molecular Weight457.47 g/mol
Exact Mass457.19
IUPAC Nametert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](Nc2nc(-c3cnc4ccc(F)cn34)ncc2[N+](=O)[O-])C1
InChIInChI=1S/C21H24FN7O4/c1-21(2,3)33-20(30)27-8-4-5-14(12-27)25-19-16(29(31)32)10-24-18(26-19)15-9-23-17-7-6-13(22)11-28(15)17/h6-7,9-11,14H,4-5,8,12H2,1-3H3,(H,24,25,26)/t14-/m1/s1
InChIKeyVLDIMCRAANYRJW-CQSZACIVSA-N
XLogP3.65
TPSA127.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.47
LogP ≤ 53.65
H-Bond Donors ≤ 51
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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Related Compounds

2-(4-((4-imidazo(1,2-a)pyridin-3-ylpyrimidin-2-yl)amino)piperidin-1-yl)-N-methylacetamide
CID 24801863
Piperazine carbamate/urea derivative 4
CID 89487751
9-(2,2-dimethyloxan-4-yl)-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-7H-purin-8-one
CID 54767039
(2R)-4-(3-fluoro-4-pyridinyl)-N-[(1R)-1-imidazo[1,2-a]pyridin-5-ylethyl]-2-methylpiperazine-1-carboxamide
CID 155749606
N-ethyl-4-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]piperidine-1-carboxamide
CID 44440217
tert-butyl 4-[5-[6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]-9-propan-2-ylpurin-2-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 155558588
tert-butyl N-[(3R)-3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]cyclohexyl]carbamate
CID 162650789
tert-butyl N-[(3S)-3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]cyclohexyl]carbamate
CID 162658033
tert-butyl (3S)-3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidine-1-carboxylate
CID 162662539
tert-butyl (3R)-3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidine-1-carboxylate
CID 162669500
Tert-butyl 4-[4-[5-imidazol-1-yl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]piperazine-1-carboxylate
CID 18335020
Tert-butyl 4-[[3-imino-2-[3-[5-(2,2,2-trifluoroethylcarbamoylamino)-3-pyridinyl]imidazo[1,2-a]pyridin-7-yl]propylidene]amino]piperidine-1-carboxylate
CID 86766761

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate (CID 86692671) is tert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](Nc2nc(-c3cnc4ccc(F)cn34)ncc2[N+](=O)[O-])C1.
What is the InChIKey of tert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate?
The InChIKey is VLDIMCRAANYRJW-CQSZACIVSA-N. The full InChI is InChI=1S/C21H24FN7O4/c1-21(2,3)33-20(30)27-8-4-5-14(12-27)25-19-16(29(31)32)10-24-18(26-19)15-9-23-17-7-6-13(22)11-28(15)17/h6-7,9-11,14H,4-5,8,12H2,1-3H3,(H,24,25,26)/t14-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate?
tert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 457.47 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 86692671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).