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

C36H39N7O3 — CID 131746458

IUPACtert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-(3-morpholin-4-ylphenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2ccc(-n3c(-c4cccnc4N)nc4ccc(-c5cccc(N6CCOCC6)c5)nc43)cc2)CCC1
InChIInChI=1S/C36H39N7O3/c1-35(2,3)46-34(44)41-36(16-6-17-36)25-10-12-26(13-11-25)43-32(28-9-5-18-38-31(28)37)40-30-15-14-29(39-33(30)43)24-7-4-8-27(23-24)42-19-21-45-22-20-42/h4-5,7-15,18,23H,6,16-17,19-22H2,1-3H3,(H2,37,38)(H,41,44)
InChIKeyOAVXGMAXXZMSMS-UHFFFAOYSA-N
MW617.75 g/mol
LogP6.47
Rot. Bonds6

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

tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-(3-morpholin-4-ylphenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate (PubChem CID 131746458) has the molecular formula C36H39N7O3 and a molecular weight of 617.75 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-(3-morpholin-4-ylphenyl)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-morpholin-4-ylphenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate
PubChem CID131746458
Molecular FormulaC36H39N7O3
Molecular Weight617.75 g/mol
Exact Mass617.31
IUPAC Nametert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-(3-morpholin-4-ylphenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2ccc(-n3c(-c4cccnc4N)nc4ccc(-c5cccc(N6CCOCC6)c5)nc43)cc2)CCC1
InChIInChI=1S/C36H39N7O3/c1-35(2,3)46-34(44)41-36(16-6-17-36)25-10-12-26(13-11-25)43-32(28-9-5-18-38-31(28)37)40-30-15-14-29(39-33(30)43)24-7-4-8-27(23-24)42-19-21-45-22-20-42/h4-5,7-15,18,23H,6,16-17,19-22H2,1-3H3,(H2,37,38)(H,41,44)
InChIKeyOAVXGMAXXZMSMS-UHFFFAOYSA-N
XLogP6.47
TPSA120.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.75
LogP ≤ 56.47
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-morpholin-4-ylphenyl)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-morpholin-4-ylphenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate (CID 131746458) is tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-(3-morpholin-4-ylphenyl)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-morpholin-4-ylphenyl)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-morpholin-4-ylphenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate is CC(C)(C)OC(=O)NC1(c2ccc(-n3c(-c4cccnc4N)nc4ccc(-c5cccc(N6CCOCC6)c5)nc43)cc2)CCC1.
What is the InChIKey of tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-(3-morpholin-4-ylphenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate?
The InChIKey is OAVXGMAXXZMSMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N7O3/c1-35(2,3)46-34(44)41-36(16-6-17-36)25-10-12-26(13-11-25)43-32(28-9-5-18-38-31(28)37)40-30-15-14-29(39-33(30)43)24-7-4-8-27(23-24)42-19-21-45-22-20-42/h4-5,7-15,18,23H,6,16-17,19-22H2,1-3H3,(H2,37,38)(H,41,44).
What are the key properties of tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-(3-morpholin-4-ylphenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate?
tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-(3-morpholin-4-ylphenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate has a molecular weight of 617.75 g/mol, XLogP of 6.47, 6 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-morpholin-4-ylphenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate is sourced from PubChem (CID 131746458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).