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

C39H44N8O4 — CID 71142527

IUPACtert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-[2-(dimethylcarbamoyl)morpholin-4-yl]phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate
SMILESCN(C)C(=O)C1CN(c2cccc(-c3ccc4nc(-c5cccnc5N)n(-c5ccc(C6(NC(=O)OC(C)(C)C)CCC6)cc5)c4n3)c2)CCO1
InChIInChI=1S/C39H44N8O4/c1-38(2,3)51-37(49)44-39(18-8-19-39)26-12-14-27(15-13-26)47-34(29-11-7-20-41-33(29)40)43-31-17-16-30(42-35(31)47)25-9-6-10-28(23-25)46-21-22-50-32(24-46)36(48)45(4)5/h6-7,9-17,20,23,32H,8,18-19,21-22,24H2,1-5H3,(H2,40,41)(H,44,49)
InChIKeyPOFNJGLNGDCYKG-UHFFFAOYSA-N
MW688.83 g/mol
LogP5.93
Rot. Bonds7

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

tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-[2-(dimethylcarbamoyl)morpholin-4-yl]phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate (PubChem CID 71142527) has the molecular formula C39H44N8O4 and a molecular weight of 688.83 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-[2-(dimethylcarbamoyl)morpholin-4-yl]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-[2-(dimethylcarbamoyl)morpholin-4-yl]phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate
PubChem CID71142527
Molecular FormulaC39H44N8O4
Molecular Weight688.83 g/mol
Exact Mass688.35
IUPAC Nametert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-[2-(dimethylcarbamoyl)morpholin-4-yl]phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate
SMILESCN(C)C(=O)C1CN(c2cccc(-c3ccc4nc(-c5cccnc5N)n(-c5ccc(C6(NC(=O)OC(C)(C)C)CCC6)cc5)c4n3)c2)CCO1
InChIInChI=1S/C39H44N8O4/c1-38(2,3)51-37(49)44-39(18-8-19-39)26-12-14-27(15-13-26)47-34(29-11-7-20-41-33(29)40)43-31-17-16-30(42-35(31)47)25-9-6-10-28(23-25)46-21-22-50-32(24-46)36(48)45(4)5/h6-7,9-17,20,23,32H,8,18-19,21-22,24H2,1-5H3,(H2,40,41)(H,44,49)
InChIKeyPOFNJGLNGDCYKG-UHFFFAOYSA-N
XLogP5.93
TPSA140.73 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.83
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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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-[2-(dimethylcarbamoyl)morpholin-4-yl]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-[2-(dimethylcarbamoyl)morpholin-4-yl]phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate (CID 71142527) is tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-[2-(dimethylcarbamoyl)morpholin-4-yl]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-[2-(dimethylcarbamoyl)morpholin-4-yl]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-[2-(dimethylcarbamoyl)morpholin-4-yl]phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate is CN(C)C(=O)C1CN(c2cccc(-c3ccc4nc(-c5cccnc5N)n(-c5ccc(C6(NC(=O)OC(C)(C)C)CCC6)cc5)c4n3)c2)CCO1.
What is the InChIKey of tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-[2-(dimethylcarbamoyl)morpholin-4-yl]phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate?
The InChIKey is POFNJGLNGDCYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44N8O4/c1-38(2,3)51-37(49)44-39(18-8-19-39)26-12-14-27(15-13-26)47-34(29-11-7-20-41-33(29)40)43-31-17-16-30(42-35(31)47)25-9-6-10-28(23-25)46-21-22-50-32(24-46)36(48)45(4)5/h6-7,9-17,20,23,32H,8,18-19,21-22,24H2,1-5H3,(H2,40,41)(H,44,49).
What are the key properties of tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-[2-(dimethylcarbamoyl)morpholin-4-yl]phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate?
tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-[2-(dimethylcarbamoyl)morpholin-4-yl]phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate has a molecular weight of 688.83 g/mol, XLogP of 5.93, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-[2-(dimethylcarbamoyl)morpholin-4-yl]phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate is sourced from PubChem (CID 71142527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).