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

C22H26FN7O4 — CID 123304452

IUPACtert-butyl (3R)-3-[[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](CNc2nc(-c3cnc4ccc(F)cn34)ncc2[N+](=O)[O-])C1
InChIInChI=1S/C22H26FN7O4/c1-22(2,3)34-21(31)28-8-4-5-14(12-28)9-25-20-17(30(32)33)11-26-19(27-20)16-10-24-18-7-6-15(23)13-29(16)18/h6-7,10-11,13-14H,4-5,8-9,12H2,1-3H3,(H,25,26,27)/t14-/m1/s1
InChIKeyBPWNFQLEXHBDAJ-CQSZACIVSA-N
MW471.49 g/mol
LogP3.90
Rot. Bonds5

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

tert-butyl (3R)-3-[[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate (PubChem CID 123304452) has the molecular formula C22H26FN7O4 and a molecular weight of 471.49 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
PubChem CID123304452
Molecular FormulaC22H26FN7O4
Molecular Weight471.49 g/mol
Exact Mass471.20
IUPAC Nametert-butyl (3R)-3-[[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](CNc2nc(-c3cnc4ccc(F)cn34)ncc2[N+](=O)[O-])C1
InChIInChI=1S/C22H26FN7O4/c1-22(2,3)34-21(31)28-8-4-5-14(12-28)9-25-20-17(30(32)33)11-26-19(27-20)16-10-24-18-7-6-15(23)13-29(16)18/h6-7,10-11,13-14H,4-5,8-9,12H2,1-3H3,(H,25,26,27)/t14-/m1/s1
InChIKeyBPWNFQLEXHBDAJ-CQSZACIVSA-N
XLogP3.90
TPSA127.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.49
LogP ≤ 53.90
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

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 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
Tert-butyl 8-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]-2,8-diazaspiro[3.5]nonane-2-carboxylate
CID 139344310
Tert-butyl 6,6-dimethyl-8-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]-5-oxa-2,8-diazaspiro[3.5]nonane-2-carboxylate
CID 139344618
Tert-butyl 2-carbamoyl-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazine-1-carboxylate
CID 139344625
N-[1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperidin-3-yl]acetamide
CID 139344889
Tert-butyl 4-[6-[[5-fluoro-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
CID 166626185
Tert-butyl 4-[6-[[5-fluoro-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
CID 166629936

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]methyl]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]methyl]piperidine-1-carboxylate (CID 123304452) is tert-butyl (3R)-3-[[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]methyl]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]methyl]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]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](CNc2nc(-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]methyl]piperidine-1-carboxylate?
The InChIKey is BPWNFQLEXHBDAJ-CQSZACIVSA-N. The full InChI is InChI=1S/C22H26FN7O4/c1-22(2,3)34-21(31)28-8-4-5-14(12-28)9-25-20-17(30(32)33)11-26-19(27-20)16-10-24-18-7-6-15(23)13-29(16)18/h6-7,10-11,13-14H,4-5,8-9,12H2,1-3H3,(H,25,26,27)/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]methyl]piperidine-1-carboxylate?
tert-butyl (3R)-3-[[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 471.49 g/mol, XLogP of 3.90, 5 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]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 123304452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).