tert-butyl N-[1-[4-[2-(6-amino-2,3-dihydropyridin-5-yl)-5-[2-fluoro-3-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate

C38H43FN8O2 — CID 170088727

IUPACtert-butyl N-[1-[4-[2-(6-amino-2,3-dihydropyridin-5-yl)-5-[2-fluoro-3-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate
SMILESCN1C2CC1CN(c1cccc(-c3ccc4nc(C5=CCCN=C5N)n(-c5ccc(C6(NC(=O)OC(C)(C)C)CCC6)cc5)c4n3)c1F)C2
InChIInChI=1S/C38H43FN8O2/c1-37(2,3)49-36(48)44-38(17-7-18-38)23-11-13-24(14-12-23)47-34(28-9-6-19-41-33(28)40)43-30-16-15-29(42-35(30)47)27-8-5-10-31(32(27)39)46-21-25-20-26(22-46)45(25)4/h5,8-16,25-26H,6-7,17-22H2,1-4H3,(H2,40,41)(H,44,48)
InChIKeyGQXQSVBOTRITOG-UHFFFAOYSA-N
MW662.81 g/mol
LogP6.17
Rot. Bonds6

About tert-butyl N-[1-[4-[2-(6-amino-2,3-dihydropyridin-5-yl)-5-[2-fluoro-3-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate

tert-butyl N-[1-[4-[2-(6-amino-2,3-dihydropyridin-5-yl)-5-[2-fluoro-3-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate (PubChem CID 170088727) has the molecular formula C38H43FN8O2 and a molecular weight of 662.81 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[2-(6-amino-2,3-dihydropyridin-5-yl)-5-[2-fluoro-3-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-[2-(6-amino-2,3-dihydropyridin-5-yl)-5-[2-fluoro-3-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate
PubChem CID170088727
Molecular FormulaC38H43FN8O2
Molecular Weight662.81 g/mol
Exact Mass662.35
IUPAC Nametert-butyl N-[1-[4-[2-(6-amino-2,3-dihydropyridin-5-yl)-5-[2-fluoro-3-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate
SMILESCN1C2CC1CN(c1cccc(-c3ccc4nc(C5=CCCN=C5N)n(-c5ccc(C6(NC(=O)OC(C)(C)C)CCC6)cc5)c4n3)c1F)C2
InChIInChI=1S/C38H43FN8O2/c1-37(2,3)49-36(48)44-38(17-7-18-38)23-11-13-24(14-12-23)47-34(28-9-6-19-41-33(28)40)43-30-16-15-29(42-35(30)47)27-8-5-10-31(32(27)39)46-21-25-20-26(22-46)45(25)4/h5,8-16,25-26H,6-7,17-22H2,1-4H3,(H2,40,41)(H,44,48)
InChIKeyGQXQSVBOTRITOG-UHFFFAOYSA-N
XLogP6.17
TPSA113.90 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.81
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[1-[4-[2-(6-amino-2,3-dihydropyridin-5-yl)-5-[2-fluoro-3-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)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-(6-amino-2,3-dihydropyridin-5-yl)-5-[2-fluoro-3-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-[2-(6-amino-2,3-dihydropyridin-5-yl)-5-[2-fluoro-3-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate (CID 170088727) is tert-butyl N-[1-[4-[2-(6-amino-2,3-dihydropyridin-5-yl)-5-[2-fluoro-3-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-[2-(6-amino-2,3-dihydropyridin-5-yl)-5-[2-fluoro-3-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-[2-(6-amino-2,3-dihydropyridin-5-yl)-5-[2-fluoro-3-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate is CN1C2CC1CN(c1cccc(-c3ccc4nc(C5=CCCN=C5N)n(-c5ccc(C6(NC(=O)OC(C)(C)C)CCC6)cc5)c4n3)c1F)C2.
What is the InChIKey of tert-butyl N-[1-[4-[2-(6-amino-2,3-dihydropyridin-5-yl)-5-[2-fluoro-3-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate?
The InChIKey is GQXQSVBOTRITOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43FN8O2/c1-37(2,3)49-36(48)44-38(17-7-18-38)23-11-13-24(14-12-23)47-34(28-9-6-19-41-33(28)40)43-30-16-15-29(42-35(30)47)27-8-5-10-31(32(27)39)46-21-25-20-26(22-46)45(25)4/h5,8-16,25-26H,6-7,17-22H2,1-4H3,(H2,40,41)(H,44,48).
What are the key properties of tert-butyl N-[1-[4-[2-(6-amino-2,3-dihydropyridin-5-yl)-5-[2-fluoro-3-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate?
tert-butyl N-[1-[4-[2-(6-amino-2,3-dihydropyridin-5-yl)-5-[2-fluoro-3-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate has a molecular weight of 662.81 g/mol, XLogP of 6.17, 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-(6-amino-2,3-dihydropyridin-5-yl)-5-[2-fluoro-3-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate is sourced from PubChem (CID 170088727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).