tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(1-hydroxyethylamino)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate

C34H37N7O3 — CID 123203378

IUPACtert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(1-hydroxyethylamino)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate
SMILESCC(O)Nc1cccc(-c2ccc3nc(-c4cccnc4N)n(-c4ccc(C5(NC(=O)OC(C)(C)C)CCC5)cc4)c3n2)c1
InChIInChI=1S/C34H37N7O3/c1-21(42)37-24-9-5-8-22(20-24)27-15-16-28-31(38-27)41(30(39-28)26-10-6-19-36-29(26)35)25-13-11-23(12-14-25)34(17-7-18-34)40-32(43)44-33(2,3)4/h5-6,8-16,19-21,37,42H,7,17-18H2,1-4H3,(H2,35,36)(H,40,43)
InChIKeyVSPNYOYIFBJFHG-UHFFFAOYSA-N
MW591.72 g/mol
LogP6.39
Rot. Bonds7

About tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(1-hydroxyethylamino)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate

tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(1-hydroxyethylamino)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate (PubChem CID 123203378) has the molecular formula C34H37N7O3 and a molecular weight of 591.72 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(1-hydroxyethylamino)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(1-hydroxyethylamino)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate
PubChem CID123203378
Molecular FormulaC34H37N7O3
Molecular Weight591.72 g/mol
Exact Mass591.30
IUPAC Nametert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(1-hydroxyethylamino)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate
SMILESCC(O)Nc1cccc(-c2ccc3nc(-c4cccnc4N)n(-c4ccc(C5(NC(=O)OC(C)(C)C)CCC5)cc4)c3n2)c1
InChIInChI=1S/C34H37N7O3/c1-21(42)37-24-9-5-8-22(20-24)27-15-16-28-31(38-27)41(30(39-28)26-10-6-19-36-29(26)35)25-13-11-23(12-14-25)34(17-7-18-34)40-32(43)44-33(2,3)4/h5-6,8-16,19-21,37,42H,7,17-18H2,1-4H3,(H2,35,36)(H,40,43)
InChIKeyVSPNYOYIFBJFHG-UHFFFAOYSA-N
XLogP6.39
TPSA140.21 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.72
LogP ≤ 56.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(1-hydroxyethylamino)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate with MolForge

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Related Compounds

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ethyl N-[1-(4-aminophenyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-3-oxopropyl]carbamate
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ethyl 4-[[2-(4-fluorophenyl)-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl]piperazine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(1-hydroxyethylamino)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(1-hydroxyethylamino)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate (CID 123203378) is tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(1-hydroxyethylamino)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(1-hydroxyethylamino)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(1-hydroxyethylamino)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate is CC(O)Nc1cccc(-c2ccc3nc(-c4cccnc4N)n(-c4ccc(C5(NC(=O)OC(C)(C)C)CCC5)cc4)c3n2)c1.
What is the InChIKey of tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(1-hydroxyethylamino)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate?
The InChIKey is VSPNYOYIFBJFHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N7O3/c1-21(42)37-24-9-5-8-22(20-24)27-15-16-28-31(38-27)41(30(39-28)26-10-6-19-36-29(26)35)25-13-11-23(12-14-25)34(17-7-18-34)40-32(43)44-33(2,3)4/h5-6,8-16,19-21,37,42H,7,17-18H2,1-4H3,(H2,35,36)(H,40,43).
What are the key properties of tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(1-hydroxyethylamino)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate?
tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(1-hydroxyethylamino)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate has a molecular weight of 591.72 g/mol, XLogP of 6.39, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(1-hydroxyethylamino)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate is sourced from PubChem (CID 123203378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).