6-(butanoylamino)-3-[[4-[2-[tert-butyl(sulfinato)amino]-5-propylphenyl]phenyl]methyl]-7-methyl-2-propylimidazo[4,5-b]pyridine

C34H44N5O3S- — CID 54393224

IUPAC6-(butanoylamino)-3-[[4-[2-[tert-butyl(sulfinato)amino]-5-propylphenyl]phenyl]methyl]-7-methyl-2-propylimidazo[4,5-b]pyridine
SMILESCCCC(=O)Nc1cnc2c(nc(CCC)n2Cc2ccc(-c3cc(CCC)ccc3N(S(=O)[O-])C(C)(C)C)cc2)c1C
InChIInChI=1S/C34H45N5O3S/c1-8-11-24-16-19-29(39(43(41)42)34(5,6)7)27(20-24)26-17-14-25(15-18-26)22-38-30(12-9-2)37-32-23(4)28(21-35-33(32)38)36-31(40)13-10-3/h14-21H,8-13,22H2,1-7H3,(H,36,40)(H,41,42)/p-1
InChIKeyHRBYRJVSUQGYIU-UHFFFAOYSA-M
MW602.83 g/mol
LogP7.50
Rot. Bonds12

About 6-(butanoylamino)-3-[[4-[2-[tert-butyl(sulfinato)amino]-5-propylphenyl]phenyl]methyl]-7-methyl-2-propylimidazo[4,5-b]pyridine

6-(butanoylamino)-3-[[4-[2-[tert-butyl(sulfinato)amino]-5-propylphenyl]phenyl]methyl]-7-methyl-2-propylimidazo[4,5-b]pyridine (PubChem CID 54393224) has the molecular formula C34H44N5O3S- and a molecular weight of 602.83 g/mol. Its IUPAC name is 6-(butanoylamino)-3-[[4-[2-[tert-butyl(sulfinato)amino]-5-propylphenyl]phenyl]methyl]-7-methyl-2-propylimidazo[4,5-b]pyridine.

Molecular Properties

Compound Name6-(butanoylamino)-3-[[4-[2-[tert-butyl(sulfinato)amino]-5-propylphenyl]phenyl]methyl]-7-methyl-2-propylimidazo[4,5-b]pyridine
PubChem CID54393224
Molecular FormulaC34H44N5O3S-
Molecular Weight602.83 g/mol
Exact Mass602.32
IUPAC Name6-(butanoylamino)-3-[[4-[2-[tert-butyl(sulfinato)amino]-5-propylphenyl]phenyl]methyl]-7-methyl-2-propylimidazo[4,5-b]pyridine
SMILESCCCC(=O)Nc1cnc2c(nc(CCC)n2Cc2ccc(-c3cc(CCC)ccc3N(S(=O)[O-])C(C)(C)C)cc2)c1C
InChIInChI=1S/C34H45N5O3S/c1-8-11-24-16-19-29(39(43(41)42)34(5,6)7)27(20-24)26-17-14-25(15-18-26)22-38-30(12-9-2)37-32-23(4)28(21-35-33(32)38)36-31(40)13-10-3/h14-21H,8-13,22H2,1-7H3,(H,36,40)(H,41,42)/p-1
InChIKeyHRBYRJVSUQGYIU-UHFFFAOYSA-M
XLogP7.50
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.83
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[4-[2-(tert-butylsulfonylamino)-5-propylphenyl]phenyl]methyl]-7-methyl-2-propylimidazo[4,5-b]pyridin-6-yl]butanamide
CID 19939732
butyl N-[2-[4-[[6-(butanoylamino)-7-methyl-2-propylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]-4-butylphenyl]sulfonylcarbamate
CID 19939774
N-[2-butyl-3-[[4-[2-(3-cyclopentylpropanoylsulfamoyl)phenyl]phenyl]methyl]-7-methylimidazo[4,5-b]pyridin-6-yl]pentanamide
CID 19754054
1-[2-butyl-3-[(4-chlorophenyl)methyl]-7-methylimidazo[4,5-b]pyridin-6-yl]-3-(4-chlorophenyl)urea
CID 3212407
methyl 2-[4-[(6-chloro-7-methyl-2-propylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzoate
CID 21464282
N-[2-butyl-3-[(4-chlorophenyl)methyl]-7-methylimidazo[4,5-b]pyridin-6-yl]-2-chlorobenzamide
CID 3212401
N-[2-butyl-3-[(3-chlorophenyl)methyl]-7-methylimidazo[4,5-b]pyridin-6-yl]acetamide
CID 5113824
1-benzyl-3-[2-butyl-3-[(4-chlorophenyl)methyl]-7-methylimidazo[4,5-b]pyridin-6-yl]urea
CID 3212409
1-benzyl-3-(3-benzyl-2-butyl-7-methylimidazo[4,5-b]pyridin-6-yl)urea
CID 3204062
N-[2-butyl-7-methyl-3-[(3-nitrophenyl)methyl]imidazo[4,5-b]pyridin-6-yl]-2,2-dimethylpropanamide
CID 3204071
1-[2-butyl-7-methyl-3-[(3-nitrophenyl)methyl]imidazo[4,5-b]pyridin-6-yl]-3-(3-chlorophenyl)urea
CID 3204080
[2-[4-[[6-(butanoylamino)-2-butyl-5-methylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] tert-butyl carbonate
CID 67910008

Frequently Asked Questions

What is the IUPAC name of 6-(butanoylamino)-3-[[4-[2-[tert-butyl(sulfinato)amino]-5-propylphenyl]phenyl]methyl]-7-methyl-2-propylimidazo[4,5-b]pyridine?
The IUPAC name of 6-(butanoylamino)-3-[[4-[2-[tert-butyl(sulfinato)amino]-5-propylphenyl]phenyl]methyl]-7-methyl-2-propylimidazo[4,5-b]pyridine (CID 54393224) is 6-(butanoylamino)-3-[[4-[2-[tert-butyl(sulfinato)amino]-5-propylphenyl]phenyl]methyl]-7-methyl-2-propylimidazo[4,5-b]pyridine.
What is the SMILES notation for 6-(butanoylamino)-3-[[4-[2-[tert-butyl(sulfinato)amino]-5-propylphenyl]phenyl]methyl]-7-methyl-2-propylimidazo[4,5-b]pyridine?
The canonical SMILES for 6-(butanoylamino)-3-[[4-[2-[tert-butyl(sulfinato)amino]-5-propylphenyl]phenyl]methyl]-7-methyl-2-propylimidazo[4,5-b]pyridine is CCCC(=O)Nc1cnc2c(nc(CCC)n2Cc2ccc(-c3cc(CCC)ccc3N(S(=O)[O-])C(C)(C)C)cc2)c1C.
What is the InChIKey of 6-(butanoylamino)-3-[[4-[2-[tert-butyl(sulfinato)amino]-5-propylphenyl]phenyl]methyl]-7-methyl-2-propylimidazo[4,5-b]pyridine?
The InChIKey is HRBYRJVSUQGYIU-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H45N5O3S/c1-8-11-24-16-19-29(39(43(41)42)34(5,6)7)27(20-24)26-17-14-25(15-18-26)22-38-30(12-9-2)37-32-23(4)28(21-35-33(32)38)36-31(40)13-10-3/h14-21H,8-13,22H2,1-7H3,(H,36,40)(H,41,42)/p-1.
What are the key properties of 6-(butanoylamino)-3-[[4-[2-[tert-butyl(sulfinato)amino]-5-propylphenyl]phenyl]methyl]-7-methyl-2-propylimidazo[4,5-b]pyridine?
6-(butanoylamino)-3-[[4-[2-[tert-butyl(sulfinato)amino]-5-propylphenyl]phenyl]methyl]-7-methyl-2-propylimidazo[4,5-b]pyridine has a molecular weight of 602.83 g/mol, XLogP of 7.50, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(butanoylamino)-3-[[4-[2-[tert-butyl(sulfinato)amino]-5-propylphenyl]phenyl]methyl]-7-methyl-2-propylimidazo[4,5-b]pyridine is sourced from PubChem (CID 54393224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).