[3-[3-[[5-[[5-[4-(dimethylcarbamoyl)phenyl]-2-pyridinyl]amino]-3-pyridinyl]amino]-3-oxopropyl]phenyl]carbamic acid

C29H28N6O4 — CID 155225827

IUPAC[3-[3-[[5-[[5-[4-(dimethylcarbamoyl)phenyl]-2-pyridinyl]amino]-3-pyridinyl]amino]-3-oxopropyl]phenyl]carbamic acid
SMILESCN(C)C(=O)c1ccc(-c2ccc(Nc3cncc(NC(=O)CCc4cccc(NC(=O)O)c4)c3)nc2)cc1
InChIInChI=1S/C29H28N6O4/c1-35(2)28(37)21-9-7-20(8-10-21)22-11-12-26(31-16-22)32-24-15-25(18-30-17-24)33-27(36)13-6-19-4-3-5-23(14-19)34-29(38)39/h3-5,7-12,14-18,34H,6,13H2,1-2H3,(H,31,32)(H,33,36)(H,38,39)
InChIKeyMOUFZMYIFRSWME-UHFFFAOYSA-N
MW524.58 g/mol
LogP5.25
Rot. Bonds9

About [3-[3-[[5-[[5-[4-(dimethylcarbamoyl)phenyl]-2-pyridinyl]amino]-3-pyridinyl]amino]-3-oxopropyl]phenyl]carbamic acid

[3-[3-[[5-[[5-[4-(dimethylcarbamoyl)phenyl]-2-pyridinyl]amino]-3-pyridinyl]amino]-3-oxopropyl]phenyl]carbamic acid (PubChem CID 155225827) has the molecular formula C29H28N6O4 and a molecular weight of 524.58 g/mol. Its IUPAC name is [3-[3-[[5-[[5-[4-(dimethylcarbamoyl)phenyl]-2-pyridinyl]amino]-3-pyridinyl]amino]-3-oxopropyl]phenyl]carbamic acid.

Molecular Properties

Compound Name[3-[3-[[5-[[5-[4-(dimethylcarbamoyl)phenyl]-2-pyridinyl]amino]-3-pyridinyl]amino]-3-oxopropyl]phenyl]carbamic acid
PubChem CID155225827
Molecular FormulaC29H28N6O4
Molecular Weight524.58 g/mol
Exact Mass524.22
IUPAC Name[3-[3-[[5-[[5-[4-(dimethylcarbamoyl)phenyl]-2-pyridinyl]amino]-3-pyridinyl]amino]-3-oxopropyl]phenyl]carbamic acid
SMILESCN(C)C(=O)c1ccc(-c2ccc(Nc3cncc(NC(=O)CCc4cccc(NC(=O)O)c4)c3)nc2)cc1
InChIInChI=1S/C29H28N6O4/c1-35(2)28(37)21-9-7-20(8-10-21)22-11-12-26(31-16-22)32-24-15-25(18-30-17-24)33-27(36)13-6-19-4-3-5-23(14-19)34-29(38)39/h3-5,7-12,14-18,34H,6,13H2,1-2H3,(H,31,32)(H,33,36)(H,38,39)
InChIKeyMOUFZMYIFRSWME-UHFFFAOYSA-N
XLogP5.25
TPSA136.55 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.58
LogP ≤ 55.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze [3-[3-[[5-[[5-[4-(dimethylcarbamoyl)phenyl]-2-pyridinyl]amino]-3-pyridinyl]amino]-3-oxopropyl]phenyl]carbamic acid with MolForge

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Related Compounds

4-[6-[[5-[3-(3-acetamidophenyl)propanoylamino]-3-pyridinyl]amino]-3-pyridinyl]-N,N-dimethylbenzamide
CID 175076884
4-[6-[[5-[3-[3-[4-(dimethylamino)but-2-enoylamino]phenyl]propanoylamino]-3-pyridinyl]amino]-3-pyridinyl]-N,N-dimethylbenzamide
CID 155225850
4-[6-[(5-acetamido-3-pyridinyl)amino]-3-pyridinyl]-N,N-dimethylbenzamide
CID 142612561
4-[6-[[5-[(2-cyanoacetyl)amino]-3-pyridinyl]amino]-3-pyridinyl]-N,N-dimethylbenzamide
CID 142612601
2-[2-[3-[3-[[5-[[5-[4-(dimethylcarbamoyl)phenyl]-2-pyridinyl]amino]-3-pyridinyl]carbamoyl]anilino]-3-oxopropoxy]ethoxy]ethyl carbamate
CID 175070848
3-[2-bromo-4-[[5-[[5-[4-(dimethylcarbamoyl)phenyl]-2-pyridinyl]amino]-3-pyridinyl]carbamoyl]phenyl]propanoic acid
CID 166784761
tert-butyl N-[3-[3-oxo-3-[[5-[[5-[4-(2-oxopyrrolidin-1-yl)phenyl]-2-pyridinyl]amino]-3-pyridinyl]amino]propyl]phenyl]carbamate
CID 142612436
4-[6-[[5-[3-[[4-[3-[3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]propanoylamino]phenyl]methyl]-2-oxoimidazolidin-1-yl]-3-pyridinyl]amino]-3-pyridinyl]-N,N-dimethylbenzamide
CID 161106654
N-[6-(3-acetamidoanilino)-3-pyridinyl]-3-phenylpropanamide
CID 113020496
4-[6-[[5-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]-3-pyridinyl]amino]-3-pyridinyl]-N,N-dimethylbenzamide
CID 142612575
4-[3-(3-aminophenyl)propanoylamino]-N,N-dimethylbenzamide
CID 54795591
N-(6-anilino-3-pyridinyl)-3-phenylpropanamide
CID 113016040

Frequently Asked Questions

What is the IUPAC name of [3-[3-[[5-[[5-[4-(dimethylcarbamoyl)phenyl]-2-pyridinyl]amino]-3-pyridinyl]amino]-3-oxopropyl]phenyl]carbamic acid?
The IUPAC name of [3-[3-[[5-[[5-[4-(dimethylcarbamoyl)phenyl]-2-pyridinyl]amino]-3-pyridinyl]amino]-3-oxopropyl]phenyl]carbamic acid (CID 155225827) is [3-[3-[[5-[[5-[4-(dimethylcarbamoyl)phenyl]-2-pyridinyl]amino]-3-pyridinyl]amino]-3-oxopropyl]phenyl]carbamic acid.
What is the SMILES notation for [3-[3-[[5-[[5-[4-(dimethylcarbamoyl)phenyl]-2-pyridinyl]amino]-3-pyridinyl]amino]-3-oxopropyl]phenyl]carbamic acid?
The canonical SMILES for [3-[3-[[5-[[5-[4-(dimethylcarbamoyl)phenyl]-2-pyridinyl]amino]-3-pyridinyl]amino]-3-oxopropyl]phenyl]carbamic acid is CN(C)C(=O)c1ccc(-c2ccc(Nc3cncc(NC(=O)CCc4cccc(NC(=O)O)c4)c3)nc2)cc1.
What is the InChIKey of [3-[3-[[5-[[5-[4-(dimethylcarbamoyl)phenyl]-2-pyridinyl]amino]-3-pyridinyl]amino]-3-oxopropyl]phenyl]carbamic acid?
The InChIKey is MOUFZMYIFRSWME-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O4/c1-35(2)28(37)21-9-7-20(8-10-21)22-11-12-26(31-16-22)32-24-15-25(18-30-17-24)33-27(36)13-6-19-4-3-5-23(14-19)34-29(38)39/h3-5,7-12,14-18,34H,6,13H2,1-2H3,(H,31,32)(H,33,36)(H,38,39).
What are the key properties of [3-[3-[[5-[[5-[4-(dimethylcarbamoyl)phenyl]-2-pyridinyl]amino]-3-pyridinyl]amino]-3-oxopropyl]phenyl]carbamic acid?
[3-[3-[[5-[[5-[4-(dimethylcarbamoyl)phenyl]-2-pyridinyl]amino]-3-pyridinyl]amino]-3-oxopropyl]phenyl]carbamic acid has a molecular weight of 524.58 g/mol, XLogP of 5.25, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[[5-[[5-[4-(dimethylcarbamoyl)phenyl]-2-pyridinyl]amino]-3-pyridinyl]amino]-3-oxopropyl]phenyl]carbamic acid is sourced from PubChem (CID 155225827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).