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

C40H46N8O3 — CID 71142509

IUPACtert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-[4-(dimethylcarbamoyl)piperidin-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)CC1
InChIInChI=1S/C40H46N8O3/c1-39(2,3)51-38(50)45-40(20-8-21-40)28-12-14-29(15-13-28)48-35(31-11-7-22-42-34(31)41)44-33-17-16-32(43-36(33)48)27-9-6-10-30(25-27)47-23-18-26(19-24-47)37(49)46(4)5/h6-7,9-17,22,25-26H,8,18-21,23-24H2,1-5H3,(H2,41,42)(H,45,50)
InChIKeyFRYUBLHLWWVFKN-UHFFFAOYSA-N
MW686.86 g/mol
LogP6.94
Rot. Bonds7

About tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-[4-(dimethylcarbamoyl)piperidin-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-[4-(dimethylcarbamoyl)piperidin-1-yl]phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate (PubChem CID 71142509) has the molecular formula C40H46N8O3 and a molecular weight of 686.86 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-[4-(dimethylcarbamoyl)piperidin-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-[4-(dimethylcarbamoyl)piperidin-1-yl]phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate
PubChem CID71142509
Molecular FormulaC40H46N8O3
Molecular Weight686.86 g/mol
Exact Mass686.37
IUPAC Nametert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-[4-(dimethylcarbamoyl)piperidin-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)CC1
InChIInChI=1S/C40H46N8O3/c1-39(2,3)51-38(50)45-40(20-8-21-40)28-12-14-29(15-13-28)48-35(31-11-7-22-42-34(31)41)44-33-17-16-32(43-36(33)48)27-9-6-10-30(25-27)47-23-18-26(19-24-47)37(49)46(4)5/h6-7,9-17,22,25-26H,8,18-21,23-24H2,1-5H3,(H2,41,42)(H,45,50)
InChIKeyFRYUBLHLWWVFKN-UHFFFAOYSA-N
XLogP6.94
TPSA131.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.86
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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-[4-(dimethylcarbamoyl)piperidin-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-[4-(dimethylcarbamoyl)piperidin-1-yl]phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate (CID 71142509) is tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-[4-(dimethylcarbamoyl)piperidin-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-[4-(dimethylcarbamoyl)piperidin-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-[4-(dimethylcarbamoyl)piperidin-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)CC1.
What is the InChIKey of tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-[4-(dimethylcarbamoyl)piperidin-1-yl]phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate?
The InChIKey is FRYUBLHLWWVFKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46N8O3/c1-39(2,3)51-38(50)45-40(20-8-21-40)28-12-14-29(15-13-28)48-35(31-11-7-22-42-34(31)41)44-33-17-16-32(43-36(33)48)27-9-6-10-30(25-27)47-23-18-26(19-24-47)37(49)46(4)5/h6-7,9-17,22,25-26H,8,18-21,23-24H2,1-5H3,(H2,41,42)(H,45,50).
What are the key properties of tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-[4-(dimethylcarbamoyl)piperidin-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-[4-(dimethylcarbamoyl)piperidin-1-yl]phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate has a molecular weight of 686.86 g/mol, XLogP of 6.94, 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-[4-(dimethylcarbamoyl)piperidin-1-yl]phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate is sourced from PubChem (CID 71142509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).