methyl 2-[3-[4-(1-aminocyclobutyl)phenyl]-5-(3-morpholin-4-ylphenyl)imidazo[4,5-b]pyridin-2-yl]benzoate

C34H33N5O3 — CID 71138092

IUPACmethyl 2-[3-[4-(1-aminocyclobutyl)phenyl]-5-(3-morpholin-4-ylphenyl)imidazo[4,5-b]pyridin-2-yl]benzoate
SMILESCOC(=O)c1ccccc1-c1nc2ccc(-c3cccc(N4CCOCC4)c3)nc2n1-c1ccc(C2(N)CCC2)cc1
InChIInChI=1S/C34H33N5O3/c1-41-33(40)28-9-3-2-8-27(28)31-37-30-15-14-29(23-6-4-7-26(22-23)38-18-20-42-21-19-38)36-32(30)39(31)25-12-10-24(11-13-25)34(35)16-5-17-34/h2-4,6-15,22H,5,16-21,35H2,1H3
InChIKeyGQXFQHCPDRKRPV-UHFFFAOYSA-N
MW559.67 g/mol
LogP5.72
Rot. Bonds6

About methyl 2-[3-[4-(1-aminocyclobutyl)phenyl]-5-(3-morpholin-4-ylphenyl)imidazo[4,5-b]pyridin-2-yl]benzoate

methyl 2-[3-[4-(1-aminocyclobutyl)phenyl]-5-(3-morpholin-4-ylphenyl)imidazo[4,5-b]pyridin-2-yl]benzoate (PubChem CID 71138092) has the molecular formula C34H33N5O3 and a molecular weight of 559.67 g/mol. Its IUPAC name is methyl 2-[3-[4-(1-aminocyclobutyl)phenyl]-5-(3-morpholin-4-ylphenyl)imidazo[4,5-b]pyridin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[3-[4-(1-aminocyclobutyl)phenyl]-5-(3-morpholin-4-ylphenyl)imidazo[4,5-b]pyridin-2-yl]benzoate
PubChem CID71138092
Molecular FormulaC34H33N5O3
Molecular Weight559.67 g/mol
Exact Mass559.26
IUPAC Namemethyl 2-[3-[4-(1-aminocyclobutyl)phenyl]-5-(3-morpholin-4-ylphenyl)imidazo[4,5-b]pyridin-2-yl]benzoate
SMILESCOC(=O)c1ccccc1-c1nc2ccc(-c3cccc(N4CCOCC4)c3)nc2n1-c1ccc(C2(N)CCC2)cc1
InChIInChI=1S/C34H33N5O3/c1-41-33(40)28-9-3-2-8-27(28)31-37-30-15-14-29(23-6-4-7-26(22-23)38-18-20-42-21-19-38)36-32(30)39(31)25-12-10-24(11-13-25)34(35)16-5-17-34/h2-4,6-15,22H,5,16-21,35H2,1H3
InChIKeyGQXFQHCPDRKRPV-UHFFFAOYSA-N
XLogP5.72
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.67
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[4-(1-aminocyclobutyl)phenyl]-5-(3-morpholin-4-ylphenyl)imidazo[4,5-b]pyridin-2-yl]benzoate?
The IUPAC name of methyl 2-[3-[4-(1-aminocyclobutyl)phenyl]-5-(3-morpholin-4-ylphenyl)imidazo[4,5-b]pyridin-2-yl]benzoate (CID 71138092) is methyl 2-[3-[4-(1-aminocyclobutyl)phenyl]-5-(3-morpholin-4-ylphenyl)imidazo[4,5-b]pyridin-2-yl]benzoate.
What is the SMILES notation for methyl 2-[3-[4-(1-aminocyclobutyl)phenyl]-5-(3-morpholin-4-ylphenyl)imidazo[4,5-b]pyridin-2-yl]benzoate?
The canonical SMILES for methyl 2-[3-[4-(1-aminocyclobutyl)phenyl]-5-(3-morpholin-4-ylphenyl)imidazo[4,5-b]pyridin-2-yl]benzoate is COC(=O)c1ccccc1-c1nc2ccc(-c3cccc(N4CCOCC4)c3)nc2n1-c1ccc(C2(N)CCC2)cc1.
What is the InChIKey of methyl 2-[3-[4-(1-aminocyclobutyl)phenyl]-5-(3-morpholin-4-ylphenyl)imidazo[4,5-b]pyridin-2-yl]benzoate?
The InChIKey is GQXFQHCPDRKRPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N5O3/c1-41-33(40)28-9-3-2-8-27(28)31-37-30-15-14-29(23-6-4-7-26(22-23)38-18-20-42-21-19-38)36-32(30)39(31)25-12-10-24(11-13-25)34(35)16-5-17-34/h2-4,6-15,22H,5,16-21,35H2,1H3.
What are the key properties of methyl 2-[3-[4-(1-aminocyclobutyl)phenyl]-5-(3-morpholin-4-ylphenyl)imidazo[4,5-b]pyridin-2-yl]benzoate?
methyl 2-[3-[4-(1-aminocyclobutyl)phenyl]-5-(3-morpholin-4-ylphenyl)imidazo[4,5-b]pyridin-2-yl]benzoate has a molecular weight of 559.67 g/mol, XLogP of 5.72, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[4-(1-aminocyclobutyl)phenyl]-5-(3-morpholin-4-ylphenyl)imidazo[4,5-b]pyridin-2-yl]benzoate is sourced from PubChem (CID 71138092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).