[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]-tert-butylcarbamic acid

C38H41N7O3 — CID 71138450

IUPAC[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(C(=O)O)C1(c2ccc(-n3c(-c4cccnc4N)nc4ccc(-c5cccc(N6CC7CCC(C6)O7)c5)nc43)cc2)CCC1
InChIInChI=1S/C38H41N7O3/c1-37(2,3)45(36(46)47)38(18-6-19-38)25-10-12-26(13-11-25)44-34(30-9-5-20-40-33(30)39)42-32-17-16-31(41-35(32)44)24-7-4-8-27(21-24)43-22-28-14-15-29(23-43)48-28/h4-5,7-13,16-17,20-21,28-29H,6,14-15,18-19,22-23H2,1-3H3,(H2,39,40)(H,46,47)
InChIKeyFOIRAPVFPWZILK-UHFFFAOYSA-N
MW643.79 g/mol
LogP7.26
Rot. Bonds6

About [1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]-tert-butylcarbamic acid

[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]-tert-butylcarbamic acid (PubChem CID 71138450) has the molecular formula C38H41N7O3 and a molecular weight of 643.79 g/mol. Its IUPAC name is [1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]-tert-butylcarbamic acid
PubChem CID71138450
Molecular FormulaC38H41N7O3
Molecular Weight643.79 g/mol
Exact Mass643.33
IUPAC Name[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(C(=O)O)C1(c2ccc(-n3c(-c4cccnc4N)nc4ccc(-c5cccc(N6CC7CCC(C6)O7)c5)nc43)cc2)CCC1
InChIInChI=1S/C38H41N7O3/c1-37(2,3)45(36(46)47)38(18-6-19-38)25-10-12-26(13-11-25)44-34(30-9-5-20-40-33(30)39)42-32-17-16-31(41-35(32)44)24-7-4-8-27(21-24)43-22-28-14-15-29(23-43)48-28/h4-5,7-13,16-17,20-21,28-29H,6,14-15,18-19,22-23H2,1-3H3,(H2,39,40)(H,46,47)
InChIKeyFOIRAPVFPWZILK-UHFFFAOYSA-N
XLogP7.26
TPSA122.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.79
LogP ≤ 57.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]-tert-butylcarbamic acid?
The IUPAC name of [1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]-tert-butylcarbamic acid (CID 71138450) is [1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]-tert-butylcarbamic acid.
What is the SMILES notation for [1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]-tert-butylcarbamic acid?
The canonical SMILES for [1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]-tert-butylcarbamic acid is CC(C)(C)N(C(=O)O)C1(c2ccc(-n3c(-c4cccnc4N)nc4ccc(-c5cccc(N6CC7CCC(C6)O7)c5)nc43)cc2)CCC1.
What is the InChIKey of [1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]-tert-butylcarbamic acid?
The InChIKey is FOIRAPVFPWZILK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41N7O3/c1-37(2,3)45(36(46)47)38(18-6-19-38)25-10-12-26(13-11-25)44-34(30-9-5-20-40-33(30)39)42-32-17-16-31(41-35(32)44)24-7-4-8-27(21-24)43-22-28-14-15-29(23-43)48-28/h4-5,7-13,16-17,20-21,28-29H,6,14-15,18-19,22-23H2,1-3H3,(H2,39,40)(H,46,47).
What are the key properties of [1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]-tert-butylcarbamic acid?
[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]-tert-butylcarbamic acid has a molecular weight of 643.79 g/mol, XLogP of 7.26, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]-tert-butylcarbamic acid is sourced from PubChem (CID 71138450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).