tert-butyl N-[3-[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]oxetan-3-yl]carbamate

C31H30N6O3 — CID 123491341

IUPACtert-butyl N-[3-[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]oxetan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2ccc(-n3c(-c4cccnc4N)nc4ccc(-c5ccccc5)nc43)cc2)COC1
InChIInChI=1S/C31H30N6O3/c1-30(2,3)40-29(38)36-31(18-39-19-31)21-11-13-22(14-12-21)37-27(23-10-7-17-33-26(23)32)35-25-16-15-24(34-28(25)37)20-8-5-4-6-9-20/h4-17H,18-19H2,1-3H3,(H2,32,33)(H,36,38)
InChIKeyAVZPTHUEDFWNGN-UHFFFAOYSA-N
MW534.62 g/mol
LogP5.48
Rot. Bonds5

About tert-butyl N-[3-[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]oxetan-3-yl]carbamate

tert-butyl N-[3-[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]oxetan-3-yl]carbamate (PubChem CID 123491341) has the molecular formula C31H30N6O3 and a molecular weight of 534.62 g/mol. Its IUPAC name is tert-butyl N-[3-[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]oxetan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]oxetan-3-yl]carbamate
PubChem CID123491341
Molecular FormulaC31H30N6O3
Molecular Weight534.62 g/mol
Exact Mass534.24
IUPAC Nametert-butyl N-[3-[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]oxetan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2ccc(-n3c(-c4cccnc4N)nc4ccc(-c5ccccc5)nc43)cc2)COC1
InChIInChI=1S/C31H30N6O3/c1-30(2,3)40-29(38)36-31(18-39-19-31)21-11-13-22(14-12-21)37-27(23-10-7-17-33-26(23)32)35-25-16-15-24(34-28(25)37)20-8-5-4-6-9-20/h4-17H,18-19H2,1-3H3,(H2,32,33)(H,36,38)
InChIKeyAVZPTHUEDFWNGN-UHFFFAOYSA-N
XLogP5.48
TPSA117.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.62
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-phenylsulfanylimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate
CID 71142493
tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-[(2S)-2-(phenylmethoxymethyl)morpholin-4-yl]phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate
CID 71142524
tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-[2-(phenylmethoxymethyl)morpholin-4-yl]phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate
CID 78032814
[1-[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]-tert-butylcarbamic acid
CID 67305048
tert-butyl N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]azepan-4-yl]carbamate
CID 171103401
1-[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]ethanone
CID 171069063
tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-[(3R)-3,4-dimethyl-3-[methyl(methylsulfonyl)amino]pyrrolidin-1-yl]phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate
CID 170087814
4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]-N-methoxybenzamide
CID 171069098
tert-butyl N-[1-[4-[5-[3-(3-acetyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)-2-fluorophenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate
CID 170088618
ethane;3-[3-(4-methylphenyl)-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
CID 171068731
1-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]-N,N-dimethylpyrrolidine-3-carboxamide;tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-[3-(dimethylcarbamoyl)pyrrolidin-1-yl]phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate;trihydrochloride
CID 160751030
tert-butyl N-[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-N-cyclopropylcarbamate
CID 171103409

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]oxetan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]oxetan-3-yl]carbamate (CID 123491341) is tert-butyl N-[3-[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]oxetan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]oxetan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]oxetan-3-yl]carbamate is CC(C)(C)OC(=O)NC1(c2ccc(-n3c(-c4cccnc4N)nc4ccc(-c5ccccc5)nc43)cc2)COC1.
What is the InChIKey of tert-butyl N-[3-[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]oxetan-3-yl]carbamate?
The InChIKey is AVZPTHUEDFWNGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N6O3/c1-30(2,3)40-29(38)36-31(18-39-19-31)21-11-13-22(14-12-21)37-27(23-10-7-17-33-26(23)32)35-25-16-15-24(34-28(25)37)20-8-5-4-6-9-20/h4-17H,18-19H2,1-3H3,(H2,32,33)(H,36,38).
What are the key properties of tert-butyl N-[3-[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]oxetan-3-yl]carbamate?
tert-butyl N-[3-[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]oxetan-3-yl]carbamate has a molecular weight of 534.62 g/mol, XLogP of 5.48, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]oxetan-3-yl]carbamate is sourced from PubChem (CID 123491341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).