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

C37H41N7O4 — CID 71142522

IUPACtert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-[(2R)-2-(hydroxymethyl)morpholin-4-yl]phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2ccc(-n3c(-c4cccnc4N)nc4ccc(-c5cccc(N6CCO[C@@H](CO)C6)c5)nc43)cc2)CCC1
InChIInChI=1S/C37H41N7O4/c1-36(2,3)48-35(46)42-37(16-6-17-37)25-10-12-26(13-11-25)44-33(29-9-5-18-39-32(29)38)41-31-15-14-30(40-34(31)44)24-7-4-8-27(21-24)43-19-20-47-28(22-43)23-45/h4-5,7-15,18,21,28,45H,6,16-17,19-20,22-23H2,1-3H3,(H2,38,39)(H,42,46)/t28-/m1/s1
InChIKeyLTMGPHICBBSOEO-MUUNZHRXSA-N
MW647.78 g/mol
LogP5.83
Rot. Bonds7

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

tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-[(2R)-2-(hydroxymethyl)morpholin-4-yl]phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate (PubChem CID 71142522) has the molecular formula C37H41N7O4 and a molecular weight of 647.78 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-[(2R)-2-(hydroxymethyl)morpholin-4-yl]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-[(2R)-2-(hydroxymethyl)morpholin-4-yl]phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate
PubChem CID71142522
Molecular FormulaC37H41N7O4
Molecular Weight647.78 g/mol
Exact Mass647.32
IUPAC Nametert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-[(2R)-2-(hydroxymethyl)morpholin-4-yl]phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2ccc(-n3c(-c4cccnc4N)nc4ccc(-c5cccc(N6CCO[C@@H](CO)C6)c5)nc43)cc2)CCC1
InChIInChI=1S/C37H41N7O4/c1-36(2,3)48-35(46)42-37(16-6-17-37)25-10-12-26(13-11-25)44-33(29-9-5-18-39-32(29)38)41-31-15-14-30(40-34(31)44)24-7-4-8-27(21-24)43-19-20-47-28(22-43)23-45/h4-5,7-15,18,21,28,45H,6,16-17,19-20,22-23H2,1-3H3,(H2,38,39)(H,42,46)/t28-/m1/s1
InChIKeyLTMGPHICBBSOEO-MUUNZHRXSA-N
XLogP5.83
TPSA140.65 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.78
LogP ≤ 55.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-[(2R)-2-(hydroxymethyl)morpholin-4-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-(2-amino-3-pyridinyl)-5-[3-[(2R)-2-(hydroxymethyl)morpholin-4-yl]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-[(2R)-2-(hydroxymethyl)morpholin-4-yl]phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate (CID 71142522) is tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-[(2R)-2-(hydroxymethyl)morpholin-4-yl]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-[(2R)-2-(hydroxymethyl)morpholin-4-yl]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-[(2R)-2-(hydroxymethyl)morpholin-4-yl]phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate is CC(C)(C)OC(=O)NC1(c2ccc(-n3c(-c4cccnc4N)nc4ccc(-c5cccc(N6CCO[C@@H](CO)C6)c5)nc43)cc2)CCC1.
What is the InChIKey of tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-[(2R)-2-(hydroxymethyl)morpholin-4-yl]phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate?
The InChIKey is LTMGPHICBBSOEO-MUUNZHRXSA-N. The full InChI is InChI=1S/C37H41N7O4/c1-36(2,3)48-35(46)42-37(16-6-17-37)25-10-12-26(13-11-25)44-33(29-9-5-18-39-32(29)38)41-31-15-14-30(40-34(31)44)24-7-4-8-27(21-24)43-19-20-47-28(22-43)23-45/h4-5,7-15,18,21,28,45H,6,16-17,19-20,22-23H2,1-3H3,(H2,38,39)(H,42,46)/t28-/m1/s1.
What are the key properties of tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-[(2R)-2-(hydroxymethyl)morpholin-4-yl]phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate?
tert-butyl N-[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-[(2R)-2-(hydroxymethyl)morpholin-4-yl]phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate has a molecular weight of 647.78 g/mol, XLogP of 5.83, 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-[(2R)-2-(hydroxymethyl)morpholin-4-yl]phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamate is sourced from PubChem (CID 71142522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).