tert-butyl 3-(2-aminoimidazo[4,5-c]pyridin-3-yl)piperidine-1-carboxylate;tert-butyl 3-(2-azidoimidazo[4,5-c]pyridin-3-yl)piperidine-1-carboxylate;methane

C33H48N12O4 — CID 159719829

IUPACtert-butyl 3-(2-aminoimidazo[4,5-c]pyridin-3-yl)piperidine-1-carboxylate;tert-butyl 3-(2-azidoimidazo[4,5-c]pyridin-3-yl)piperidine-1-carboxylate;methane
SMILESC.CC(C)(C)OC(=O)N1CCCC(n2c(N)nc3ccncc32)C1.CC(C)(C)OC(=O)N1CCCC(n2c(N=[N+]=[N-])nc3ccncc32)C1
InChIInChI=1S/C16H21N7O2.C16H23N5O2.CH4/c1-16(2,3)25-15(24)22-8-4-5-11(10-22)23-13-9-18-7-6-12(13)19-14(23)20-21-17;1-16(2,3)23-15(22)20-8-4-5-11(10-20)21-13-9-18-7-6-12(13)19-14(21)17;/h6-7,9,11H,4-5,8,10H2,1-3H3;6-7,9,11H,4-5,8,10H2,1-3H3,(H2,17,19);1H4
InChIKeyMZWWENZHELCUPG-UHFFFAOYSA-N
MW676.83 g/mol
LogP7.17
Rot. Bonds3

About tert-butyl 3-(2-aminoimidazo[4,5-c]pyridin-3-yl)piperidine-1-carboxylate;tert-butyl 3-(2-azidoimidazo[4,5-c]pyridin-3-yl)piperidine-1-carboxylate;methane

tert-butyl 3-(2-aminoimidazo[4,5-c]pyridin-3-yl)piperidine-1-carboxylate;tert-butyl 3-(2-azidoimidazo[4,5-c]pyridin-3-yl)piperidine-1-carboxylate;methane (PubChem CID 159719829) has the molecular formula C33H48N12O4 and a molecular weight of 676.83 g/mol. Its IUPAC name is tert-butyl 3-(2-aminoimidazo[4,5-c]pyridin-3-yl)piperidine-1-carboxylate;tert-butyl 3-(2-azidoimidazo[4,5-c]pyridin-3-yl)piperidine-1-carboxylate;methane.

Molecular Properties

Compound Nametert-butyl 3-(2-aminoimidazo[4,5-c]pyridin-3-yl)piperidine-1-carboxylate;tert-butyl 3-(2-azidoimidazo[4,5-c]pyridin-3-yl)piperidine-1-carboxylate;methane
PubChem CID159719829
Molecular FormulaC33H48N12O4
Molecular Weight676.83 g/mol
Exact Mass676.39
IUPAC Nametert-butyl 3-(2-aminoimidazo[4,5-c]pyridin-3-yl)piperidine-1-carboxylate;tert-butyl 3-(2-azidoimidazo[4,5-c]pyridin-3-yl)piperidine-1-carboxylate;methane
SMILESC.CC(C)(C)OC(=O)N1CCCC(n2c(N)nc3ccncc32)C1.CC(C)(C)OC(=O)N1CCCC(n2c(N=[N+]=[N-])nc3ccncc32)C1
InChIInChI=1S/C16H21N7O2.C16H23N5O2.CH4/c1-16(2,3)25-15(24)22-8-4-5-11(10-22)23-13-9-18-7-6-12(13)19-14(23)20-21-17;1-16(2,3)23-15(22)20-8-4-5-11(10-20)21-13-9-18-7-6-12(13)19-14(21)17;/h6-7,9,11H,4-5,8,10H2,1-3H3;6-7,9,11H,4-5,8,10H2,1-3H3,(H2,17,19);1H4
InChIKeyMZWWENZHELCUPG-UHFFFAOYSA-N
XLogP7.17
TPSA195.28 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500676.83
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

N-{2-[4-(2-Aminoethyl)-4-Methoxypiperidin-1-Yl]pyrimidin-4-Yl}-2-Methyl-1-(Propan-2-Yl)-1h-Imidazo[4,5-C]pyridin-6-Amine
CID 90183483
tert-butyl (3S)-3-[8-anilino-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidine-1-carboxylate
CID 162652471
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-[5-[6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]-9-pentan-3-ylpurin-2-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 155562186
tert-butyl (3R)-3-[8-anilino-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidine-1-carboxylate
CID 162656457
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-[5-[9-cyclopentyl-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]purin-2-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 155514358
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
tert-butyl 4-{2-methyl-1H-imidazo[4,5-b]pyridin-1-yl}piperidine-1-carboxylate
CID 66545134
[1-[(2-Aminopyrimidin-5-yl)methyl]-4-fluoropiperidin-4-yl]-[4-(2-propoxyimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone
CID 21050133
2-(4-Fluorophenyl)-1-(2-(1-(s)-phenylethyl)amino-4-pyrimidinyl)-5-(4-tert.butoxycarbonyl-1-piperazinyl)imidazo[4,5-b]pyridine
CID 21354519

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-aminoimidazo[4,5-c]pyridin-3-yl)piperidine-1-carboxylate;tert-butyl 3-(2-azidoimidazo[4,5-c]pyridin-3-yl)piperidine-1-carboxylate;methane?
The IUPAC name of tert-butyl 3-(2-aminoimidazo[4,5-c]pyridin-3-yl)piperidine-1-carboxylate;tert-butyl 3-(2-azidoimidazo[4,5-c]pyridin-3-yl)piperidine-1-carboxylate;methane (CID 159719829) is tert-butyl 3-(2-aminoimidazo[4,5-c]pyridin-3-yl)piperidine-1-carboxylate;tert-butyl 3-(2-azidoimidazo[4,5-c]pyridin-3-yl)piperidine-1-carboxylate;methane.
What is the SMILES notation for tert-butyl 3-(2-aminoimidazo[4,5-c]pyridin-3-yl)piperidine-1-carboxylate;tert-butyl 3-(2-azidoimidazo[4,5-c]pyridin-3-yl)piperidine-1-carboxylate;methane?
The canonical SMILES for tert-butyl 3-(2-aminoimidazo[4,5-c]pyridin-3-yl)piperidine-1-carboxylate;tert-butyl 3-(2-azidoimidazo[4,5-c]pyridin-3-yl)piperidine-1-carboxylate;methane is C.CC(C)(C)OC(=O)N1CCCC(n2c(N)nc3ccncc32)C1.CC(C)(C)OC(=O)N1CCCC(n2c(N=[N+]=[N-])nc3ccncc32)C1.
What is the InChIKey of tert-butyl 3-(2-aminoimidazo[4,5-c]pyridin-3-yl)piperidine-1-carboxylate;tert-butyl 3-(2-azidoimidazo[4,5-c]pyridin-3-yl)piperidine-1-carboxylate;methane?
The InChIKey is MZWWENZHELCUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N7O2.C16H23N5O2.CH4/c1-16(2,3)25-15(24)22-8-4-5-11(10-22)23-13-9-18-7-6-12(13)19-14(23)20-21-17;1-16(2,3)23-15(22)20-8-4-5-11(10-20)21-13-9-18-7-6-12(13)19-14(21)17;/h6-7,9,11H,4-5,8,10H2,1-3H3;6-7,9,11H,4-5,8,10H2,1-3H3,(H2,17,19);1H4.
What are the key properties of tert-butyl 3-(2-aminoimidazo[4,5-c]pyridin-3-yl)piperidine-1-carboxylate;tert-butyl 3-(2-azidoimidazo[4,5-c]pyridin-3-yl)piperidine-1-carboxylate;methane?
tert-butyl 3-(2-aminoimidazo[4,5-c]pyridin-3-yl)piperidine-1-carboxylate;tert-butyl 3-(2-azidoimidazo[4,5-c]pyridin-3-yl)piperidine-1-carboxylate;methane has a molecular weight of 676.83 g/mol, XLogP of 7.17, 3 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-aminoimidazo[4,5-c]pyridin-3-yl)piperidine-1-carboxylate;tert-butyl 3-(2-azidoimidazo[4,5-c]pyridin-3-yl)piperidine-1-carboxylate;methane is sourced from PubChem (CID 159719829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).