2-[5-(azetidin-3-ylamino)-2-methylphenyl]-2-[2-[(3,5-dimethylphenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]butanamide

C29H34N6OS — CID 175992530

IUPAC2-[5-(azetidin-3-ylamino)-2-methylphenyl]-2-[2-[(3,5-dimethylphenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]butanamide
SMILESCCC(C(N)=O)(c1cc(NC2CNC2)ccc1C)n1cccc2nc(SCc3cc(C)cc(C)c3)nc1-2
InChIInChI=1S/C29H34N6OS/c1-5-29(27(30)36,24-14-22(9-8-20(24)4)32-23-15-31-16-23)35-10-6-7-25-26(35)34-28(33-25)37-17-21-12-18(2)11-19(3)13-21/h6-14,23,31-32H,5,15-17H2,1-4H3,(H2,30,36)
InChIKeyKXMLFRSMJSEUCO-UHFFFAOYSA-N
MW514.70 g/mol
LogP4.62
Rot. Bonds9

About 2-[5-(azetidin-3-ylamino)-2-methylphenyl]-2-[2-[(3,5-dimethylphenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]butanamide

2-[5-(azetidin-3-ylamino)-2-methylphenyl]-2-[2-[(3,5-dimethylphenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]butanamide (PubChem CID 175992530) has the molecular formula C29H34N6OS and a molecular weight of 514.70 g/mol. Its IUPAC name is 2-[5-(azetidin-3-ylamino)-2-methylphenyl]-2-[2-[(3,5-dimethylphenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]butanamide.

Molecular Properties

Compound Name2-[5-(azetidin-3-ylamino)-2-methylphenyl]-2-[2-[(3,5-dimethylphenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]butanamide
PubChem CID175992530
Molecular FormulaC29H34N6OS
Molecular Weight514.70 g/mol
Exact Mass514.25
IUPAC Name2-[5-(azetidin-3-ylamino)-2-methylphenyl]-2-[2-[(3,5-dimethylphenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]butanamide
SMILESCCC(C(N)=O)(c1cc(NC2CNC2)ccc1C)n1cccc2nc(SCc3cc(C)cc(C)c3)nc1-2
InChIInChI=1S/C29H34N6OS/c1-5-29(27(30)36,24-14-22(9-8-20(24)4)32-23-15-31-16-23)35-10-6-7-25-26(35)34-28(33-25)37-17-21-12-18(2)11-19(3)13-21/h6-14,23,31-32H,5,15-17H2,1-4H3,(H2,30,36)
InChIKeyKXMLFRSMJSEUCO-UHFFFAOYSA-N
XLogP4.62
TPSA97.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.70
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[5-(azetidin-3-ylamino)-2-methylphenyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]pentanamide
CID 175992525
2-[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]-N-[2-methyl-5-(piperidin-4-ylamino)phenyl]butanamide
CID 170710986
N-[5-(2,3-dihydroazet-3-ylamino)-2-methylphenyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]butanamide
CID 170711047
2-[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]-N-[2-methyl-5-(oxolan-3-ylamino)phenyl]butanamide
CID 170711061
N-[5-(2,3-dihydroazet-3-ylamino)-2-methylphenyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]propanamide
CID 170711062
2-[6-bromo-2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]-N-[2-methyl-5-(oxan-4-ylamino)phenyl]butanamide
CID 170711010
4-(azetidin-3-ylamino)-2-methylbenzamide
CID 81279115
N-(2-chlorophenyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]butanamide
CID 170711011
2-[2-[(3-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]-N-(2-methylphenyl)butanamide
CID 170711058
5-[3-[(1R)-1-[[5-(azetidin-3-ylamino)-2-methylbenzoyl]amino]ethyl]phenyl]thiophene-2-carboxylic acid
CID 156907319
2-benzylsulfanyl-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 5091058
ethyl 7-(4-bromophenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135468930

Frequently Asked Questions

What is the IUPAC name of 2-[5-(azetidin-3-ylamino)-2-methylphenyl]-2-[2-[(3,5-dimethylphenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]butanamide?
The IUPAC name of 2-[5-(azetidin-3-ylamino)-2-methylphenyl]-2-[2-[(3,5-dimethylphenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]butanamide (CID 175992530) is 2-[5-(azetidin-3-ylamino)-2-methylphenyl]-2-[2-[(3,5-dimethylphenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]butanamide.
What is the SMILES notation for 2-[5-(azetidin-3-ylamino)-2-methylphenyl]-2-[2-[(3,5-dimethylphenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]butanamide?
The canonical SMILES for 2-[5-(azetidin-3-ylamino)-2-methylphenyl]-2-[2-[(3,5-dimethylphenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]butanamide is CCC(C(N)=O)(c1cc(NC2CNC2)ccc1C)n1cccc2nc(SCc3cc(C)cc(C)c3)nc1-2.
What is the InChIKey of 2-[5-(azetidin-3-ylamino)-2-methylphenyl]-2-[2-[(3,5-dimethylphenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]butanamide?
The InChIKey is KXMLFRSMJSEUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6OS/c1-5-29(27(30)36,24-14-22(9-8-20(24)4)32-23-15-31-16-23)35-10-6-7-25-26(35)34-28(33-25)37-17-21-12-18(2)11-19(3)13-21/h6-14,23,31-32H,5,15-17H2,1-4H3,(H2,30,36).
What are the key properties of 2-[5-(azetidin-3-ylamino)-2-methylphenyl]-2-[2-[(3,5-dimethylphenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]butanamide?
2-[5-(azetidin-3-ylamino)-2-methylphenyl]-2-[2-[(3,5-dimethylphenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]butanamide has a molecular weight of 514.70 g/mol, XLogP of 4.62, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(azetidin-3-ylamino)-2-methylphenyl]-2-[2-[(3,5-dimethylphenyl)methylsulfanyl]imidazo[4,5-b]pyridin-4-yl]butanamide is sourced from PubChem (CID 175992530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).