[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamic acid

C34H35N7O3 — CID 71138700

IUPAC[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamic acid
SMILESC[C@@H]1CN(c2cccc(-c3ccc4nc(-c5cccnc5N)n(-c5ccc(C6(NC(=O)O)CCC6)cc5)c4n3)c2)C[C@H](C)O1
InChIInChI=1S/C34H35N7O3/c1-21-19-40(20-22(2)44-21)26-7-3-6-23(18-26)28-13-14-29-32(37-28)41(31(38-29)27-8-4-17-36-30(27)35)25-11-9-24(10-12-25)34(15-5-16-34)39-33(42)43/h3-4,6-14,17-18,21-22,39H,5,15-16,19-20H2,1-2H3,(H2,35,36)(H,42,43)/t21-,22+
InChIKeyCOUOFNWDTZEGQU-SZPZYZBQSA-N
MW589.70 g/mol
LogP5.99
Rot. Bonds6

About [1-[4-[2-(2-amino-3-pyridinyl)-5-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamic acid

[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamic acid (PubChem CID 71138700) has the molecular formula C34H35N7O3 and a molecular weight of 589.70 g/mol. Its IUPAC name is [1-[4-[2-(2-amino-3-pyridinyl)-5-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamic acid.

Molecular Properties

Compound Name[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamic acid
PubChem CID71138700
Molecular FormulaC34H35N7O3
Molecular Weight589.70 g/mol
Exact Mass589.28
IUPAC Name[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamic acid
SMILESC[C@@H]1CN(c2cccc(-c3ccc4nc(-c5cccnc5N)n(-c5ccc(C6(NC(=O)O)CCC6)cc5)c4n3)c2)C[C@H](C)O1
InChIInChI=1S/C34H35N7O3/c1-21-19-40(20-22(2)44-21)26-7-3-6-23(18-26)28-13-14-29-32(37-28)41(31(38-29)27-8-4-17-36-30(27)35)25-11-9-24(10-12-25)34(15-5-16-34)39-33(42)43/h3-4,6-14,17-18,21-22,39H,5,15-16,19-20H2,1-2H3,(H2,35,36)(H,42,43)/t21-,22+
InChIKeyCOUOFNWDTZEGQU-SZPZYZBQSA-N
XLogP5.99
TPSA131.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.70
LogP ≤ 55.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [1-[4-[2-(2-amino-3-pyridinyl)-5-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[4-[2-(2-amino-3-pyridinyl)-5-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamic acid?
The IUPAC name of [1-[4-[2-(2-amino-3-pyridinyl)-5-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamic acid (CID 71138700) is [1-[4-[2-(2-amino-3-pyridinyl)-5-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamic acid.
What is the SMILES notation for [1-[4-[2-(2-amino-3-pyridinyl)-5-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamic acid?
The canonical SMILES for [1-[4-[2-(2-amino-3-pyridinyl)-5-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamic acid is C[C@@H]1CN(c2cccc(-c3ccc4nc(-c5cccnc5N)n(-c5ccc(C6(NC(=O)O)CCC6)cc5)c4n3)c2)C[C@H](C)O1.
What is the InChIKey of [1-[4-[2-(2-amino-3-pyridinyl)-5-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamic acid?
The InChIKey is COUOFNWDTZEGQU-SZPZYZBQSA-N. The full InChI is InChI=1S/C34H35N7O3/c1-21-19-40(20-22(2)44-21)26-7-3-6-23(18-26)28-13-14-29-32(37-28)41(31(38-29)27-8-4-17-36-30(27)35)25-11-9-24(10-12-25)34(15-5-16-34)39-33(42)43/h3-4,6-14,17-18,21-22,39H,5,15-16,19-20H2,1-2H3,(H2,35,36)(H,42,43)/t21-,22+.
What are the key properties of [1-[4-[2-(2-amino-3-pyridinyl)-5-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamic acid?
[1-[4-[2-(2-amino-3-pyridinyl)-5-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamic acid has a molecular weight of 589.70 g/mol, XLogP of 5.99, 6 rotatable bonds, 3 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-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutyl]carbamic acid is sourced from PubChem (CID 71138700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).