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

C37H39N7O5 — CID 71142506

IUPACtert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(1,4-dioxane-2-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)C6COCCO6)c5)nc43)cc2)CCC1
InChIInChI=1S/C37H39N7O5/c1-36(2,3)49-35(46)43-37(16-6-17-37)24-10-12-26(13-11-24)44-32(27-9-5-18-39-31(27)38)42-29-15-14-28(41-33(29)44)23-7-4-8-25(21-23)40-34(45)30-22-47-19-20-48-30/h4-5,7-15,18,21,30H,6,16-17,19-20,22H2,1-3H3,(H2,38,39)(H,40,45)(H,43,46)
InChIKeyOLJPPTWZPFPYDF-UHFFFAOYSA-N
MW661.76 g/mol
LogP5.99
Rot. Bonds7

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

tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(1,4-dioxane-2-carbonylamino)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate (PubChem CID 71142506) has the molecular formula C37H39N7O5 and a molecular weight of 661.76 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(1,4-dioxane-2-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-(1,4-dioxane-2-carbonylamino)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate
PubChem CID71142506
Molecular FormulaC37H39N7O5
Molecular Weight661.76 g/mol
Exact Mass661.30
IUPAC Nametert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(1,4-dioxane-2-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)C6COCCO6)c5)nc43)cc2)CCC1
InChIInChI=1S/C37H39N7O5/c1-36(2,3)49-35(46)43-37(16-6-17-37)24-10-12-26(13-11-24)44-32(27-9-5-18-39-31(27)38)42-29-15-14-28(41-33(29)44)23-7-4-8-25(21-23)40-34(45)30-22-47-19-20-48-30/h4-5,7-15,18,21,30H,6,16-17,19-20,22H2,1-3H3,(H2,38,39)(H,40,45)(H,43,46)
InChIKeyOLJPPTWZPFPYDF-UHFFFAOYSA-N
XLogP5.99
TPSA155.51 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.76
LogP ≤ 55.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(1,4-dioxane-2-carbonylamino)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-(1,4-dioxane-2-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-(1,4-dioxane-2-carbonylamino)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate (CID 71142506) is tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(1,4-dioxane-2-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-(1,4-dioxane-2-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-(1,4-dioxane-2-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)C6COCCO6)c5)nc43)cc2)CCC1.
What is the InChIKey of tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(1,4-dioxane-2-carbonylamino)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate?
The InChIKey is OLJPPTWZPFPYDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N7O5/c1-36(2,3)49-35(46)43-37(16-6-17-37)24-10-12-26(13-11-24)44-32(27-9-5-18-39-31(27)38)42-29-15-14-28(41-33(29)44)23-7-4-8-25(21-23)40-34(45)30-22-47-19-20-48-30/h4-5,7-15,18,21,30H,6,16-17,19-20,22H2,1-3H3,(H2,38,39)(H,40,45)(H,43,46).
What are the key properties of tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(1,4-dioxane-2-carbonylamino)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate?
tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(1,4-dioxane-2-carbonylamino)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate has a molecular weight of 661.76 g/mol, XLogP of 5.99, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-(1,4-dioxane-2-carbonylamino)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate is sourced from PubChem (CID 71142506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).