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

C38H41N7O4 — CID 71142507

IUPACtert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(oxane-4-carbonylamino)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2ccc(-n3c(-c4cccnc4N)nc4ccc(-c5cccc(NC(=O)C6CCOCC6)c5)nc43)cc2)CCC1
InChIInChI=1S/C38H41N7O4/c1-37(2,3)49-36(47)44-38(18-6-19-38)26-10-12-28(13-11-26)45-33(29-9-5-20-40-32(29)39)43-31-15-14-30(42-34(31)45)25-7-4-8-27(23-25)41-35(46)24-16-21-48-22-17-24/h4-5,7-15,20,23-24H,6,16-19,21-22H2,1-3H3,(H2,39,40)(H,41,46)(H,44,47)
InChIKeyBEWAPMLUXKYUIH-UHFFFAOYSA-N
MW659.79 g/mol
LogP7.00
Rot. Bonds7

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

tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(oxane-4-carbonylamino)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate (PubChem CID 71142507) has the molecular formula C38H41N7O4 and a molecular weight of 659.79 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(oxane-4-carbonylamino)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-(oxane-4-carbonylamino)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate
PubChem CID71142507
Molecular FormulaC38H41N7O4
Molecular Weight659.79 g/mol
Exact Mass659.32
IUPAC Nametert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(oxane-4-carbonylamino)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2ccc(-n3c(-c4cccnc4N)nc4ccc(-c5cccc(NC(=O)C6CCOCC6)c5)nc43)cc2)CCC1
InChIInChI=1S/C38H41N7O4/c1-37(2,3)49-36(47)44-38(18-6-19-38)26-10-12-28(13-11-26)45-33(29-9-5-20-40-32(29)39)43-31-15-14-30(42-34(31)45)25-7-4-8-27(23-25)41-35(46)24-16-21-48-22-17-24/h4-5,7-15,20,23-24H,6,16-19,21-22H2,1-3H3,(H2,39,40)(H,41,46)(H,44,47)
InChIKeyBEWAPMLUXKYUIH-UHFFFAOYSA-N
XLogP7.00
TPSA146.28 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.79
LogP ≤ 57.00
H-Bond Donors ≤ 53
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-(oxane-4-carbonylamino)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-(oxane-4-carbonylamino)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate (CID 71142507) is tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(oxane-4-carbonylamino)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-(oxane-4-carbonylamino)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-(oxane-4-carbonylamino)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate is CC(C)(C)OC(=O)NC1(c2ccc(-n3c(-c4cccnc4N)nc4ccc(-c5cccc(NC(=O)C6CCOCC6)c5)nc43)cc2)CCC1.
What is the InChIKey of tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(oxane-4-carbonylamino)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate?
The InChIKey is BEWAPMLUXKYUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41N7O4/c1-37(2,3)49-36(47)44-38(18-6-19-38)26-10-12-28(13-11-26)45-33(29-9-5-20-40-32(29)39)43-31-15-14-30(42-34(31)45)25-7-4-8-27(23-25)41-35(46)24-16-21-48-22-17-24/h4-5,7-15,20,23-24H,6,16-19,21-22H2,1-3H3,(H2,39,40)(H,41,46)(H,44,47).
What are the key properties of tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(oxane-4-carbonylamino)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate?
tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(oxane-4-carbonylamino)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate has a molecular weight of 659.79 g/mol, XLogP of 7.00, 7 rotatable bonds, 3 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-(oxane-4-carbonylamino)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate is sourced from PubChem (CID 71142507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).