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

C39H44N8O3 — CID 71142529

IUPACtert-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
SMILESCN(C)C(=O)C1CCN(c2cccc(-c3ccc4nc(-c5cccnc5N)n(-c5ccc(C6(NC(=O)OC(C)(C)C)CCC6)cc5)c4n3)c2)C1
InChIInChI=1S/C39H44N8O3/c1-38(2,3)50-37(49)44-39(19-8-20-39)27-12-14-28(15-13-27)47-34(30-11-7-21-41-33(30)40)43-32-17-16-31(42-35(32)47)25-9-6-10-29(23-25)46-22-18-26(24-46)36(48)45(4)5/h6-7,9-17,21,23,26H,8,18-20,22,24H2,1-5H3,(H2,40,41)(H,44,49)
InChIKeyLNENIFCTLFBQME-UHFFFAOYSA-N
MW672.83 g/mol
LogP6.55
Rot. Bonds7

About 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

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 (PubChem CID 71142529) has the molecular formula C39H44N8O3 and a molecular weight of 672.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID71142529
Molecular FormulaC39H44N8O3
Molecular Weight672.83 g/mol
Exact Mass672.35
IUPAC Nametert-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
SMILESCN(C)C(=O)C1CCN(c2cccc(-c3ccc4nc(-c5cccnc5N)n(-c5ccc(C6(NC(=O)OC(C)(C)C)CCC6)cc5)c4n3)c2)C1
InChIInChI=1S/C39H44N8O3/c1-38(2,3)50-37(49)44-39(19-8-20-39)27-12-14-28(15-13-27)47-34(30-11-7-21-41-33(30)40)43-32-17-16-31(42-35(32)47)25-9-6-10-29(23-25)46-22-18-26(24-46)36(48)45(4)5/h6-7,9-17,21,23,26H,8,18-20,22,24H2,1-5H3,(H2,40,41)(H,44,49)
InChIKeyLNENIFCTLFBQME-UHFFFAOYSA-N
XLogP6.55
TPSA131.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.83
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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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-[3-(dimethylcarbamoyl)pyrrolidin-1-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-[3-(dimethylcarbamoyl)pyrrolidin-1-yl]phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate (CID 71142529) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)C(=O)C1CCN(c2cccc(-c3ccc4nc(-c5cccnc5N)n(-c5ccc(C6(NC(=O)OC(C)(C)C)CCC6)cc5)c4n3)c2)C1.
What is the InChIKey of 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?
The InChIKey is LNENIFCTLFBQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44N8O3/c1-38(2,3)50-37(49)44-39(19-8-20-39)27-12-14-28(15-13-27)47-34(30-11-7-21-41-33(30)40)43-32-17-16-31(42-35(32)47)25-9-6-10-29(23-25)46-22-18-26(24-46)36(48)45(4)5/h6-7,9-17,21,23,26H,8,18-20,22,24H2,1-5H3,(H2,40,41)(H,44,49).
What are the key properties of tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-[3-(dimethylcarbamoyl)pyrrolidin-1-yl]phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate?
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 has a molecular weight of 672.83 g/mol, XLogP of 6.55, 7 rotatable bonds, 2 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-[3-(dimethylcarbamoyl)pyrrolidin-1-yl]phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate is sourced from PubChem (CID 71142529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).