4-[6-[[5-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]-3-pyridinyl]amino]-3-pyridinyl]-N,N-dimethylbenzamide

C32H33N7O3 — CID 142612575

IUPAC4-[6-[[5-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]-3-pyridinyl]amino]-3-pyridinyl]-N,N-dimethylbenzamide
SMILESCN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cncc(Nc3ccc(-c4ccc(C(=O)N(C)C)cc4)cn3)c2)cc1
InChIInChI=1S/C32H33N7O3/c1-38(2)17-5-6-30(40)36-26-14-11-23(12-15-26)31(41)37-28-18-27(20-33-21-28)35-29-16-13-25(19-34-29)22-7-9-24(10-8-22)32(42)39(3)4/h5-16,18-21H,17H2,1-4H3,(H,34,35)(H,36,40)(H,37,41)/b6-5+
InChIKeyHHGSQQZZFDLMOF-AATRIKPKSA-N
MW563.66 g/mol
LogP4.90
Rot. Bonds10

About 4-[6-[[5-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]-3-pyridinyl]amino]-3-pyridinyl]-N,N-dimethylbenzamide

4-[6-[[5-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]-3-pyridinyl]amino]-3-pyridinyl]-N,N-dimethylbenzamide (PubChem CID 142612575) has the molecular formula C32H33N7O3 and a molecular weight of 563.66 g/mol. Its IUPAC name is 4-[6-[[5-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]-3-pyridinyl]amino]-3-pyridinyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[6-[[5-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]-3-pyridinyl]amino]-3-pyridinyl]-N,N-dimethylbenzamide
PubChem CID142612575
Molecular FormulaC32H33N7O3
Molecular Weight563.66 g/mol
Exact Mass563.26
IUPAC Name4-[6-[[5-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]-3-pyridinyl]amino]-3-pyridinyl]-N,N-dimethylbenzamide
SMILESCN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cncc(Nc3ccc(-c4ccc(C(=O)N(C)C)cc4)cn3)c2)cc1
InChIInChI=1S/C32H33N7O3/c1-38(2)17-5-6-30(40)36-26-14-11-23(12-15-26)31(41)37-28-18-27(20-33-21-28)35-29-16-13-25(19-34-29)22-7-9-24(10-8-22)32(42)39(3)4/h5-16,18-21H,17H2,1-4H3,(H,34,35)(H,36,40)(H,37,41)/b6-5+
InChIKeyHHGSQQZZFDLMOF-AATRIKPKSA-N
XLogP4.90
TPSA119.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.66
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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
tert-butyl N-[3-[[5-[[5-[4-(dimethylcarbamoyl)phenyl]-2-pyridinyl]amino]-3-pyridinyl]carbamoyl]phenyl]carbamate
CID 142612636
4-[6-[[5-[(2-cyanoacetyl)amino]-3-pyridinyl]amino]-3-pyridinyl]-N,N-dimethylbenzamide
CID 142612601
4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(4-phenylanilino)pyrimidin-4-yl]amino]phenyl]benzamide
CID 155535959
3-[2-bromo-4-[[5-[[5-[4-(dimethylcarbamoyl)phenyl]-2-pyridinyl]amino]-3-pyridinyl]carbamoyl]phenyl]propanoic acid
CID 166784761
2-[2-[3-[3-[[5-[[5-[4-(dimethylcarbamoyl)phenyl]-2-pyridinyl]amino]-3-pyridinyl]carbamoyl]anilino]-3-oxopropoxy]ethoxy]ethyl carbamate
CID 175070848
4-[6-[[5-[3-(3-acetamidophenyl)propanoylamino]-3-pyridinyl]amino]-3-pyridinyl]-N,N-dimethylbenzamide
CID 175076884
4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[5-[[5,5-dimethyl-8-(2-oxopyrrolidin-1-yl)chromeno[4,3-c]pyridin-3-yl]amino]-3-pyridinyl]benzamide
CID 142612157
[3-[3-[[5-[[5-[4-(dimethylcarbamoyl)phenyl]-2-pyridinyl]amino]-3-pyridinyl]amino]-3-oxopropyl]phenyl]carbamic acid
CID 155225827
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
5-[4-(dimethylamino)but-2-enoylamino]pyridine-3-carboxylic acid
CID 138491249

Frequently Asked Questions

What is the IUPAC name of 4-[6-[[5-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]-3-pyridinyl]amino]-3-pyridinyl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[6-[[5-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]-3-pyridinyl]amino]-3-pyridinyl]-N,N-dimethylbenzamide (CID 142612575) is 4-[6-[[5-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]-3-pyridinyl]amino]-3-pyridinyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[6-[[5-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]-3-pyridinyl]amino]-3-pyridinyl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[6-[[5-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]-3-pyridinyl]amino]-3-pyridinyl]-N,N-dimethylbenzamide is CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cncc(Nc3ccc(-c4ccc(C(=O)N(C)C)cc4)cn3)c2)cc1.
What is the InChIKey of 4-[6-[[5-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]-3-pyridinyl]amino]-3-pyridinyl]-N,N-dimethylbenzamide?
The InChIKey is HHGSQQZZFDLMOF-AATRIKPKSA-N. The full InChI is InChI=1S/C32H33N7O3/c1-38(2)17-5-6-30(40)36-26-14-11-23(12-15-26)31(41)37-28-18-27(20-33-21-28)35-29-16-13-25(19-34-29)22-7-9-24(10-8-22)32(42)39(3)4/h5-16,18-21H,17H2,1-4H3,(H,34,35)(H,36,40)(H,37,41)/b6-5+.
What are the key properties of 4-[6-[[5-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]-3-pyridinyl]amino]-3-pyridinyl]-N,N-dimethylbenzamide?
4-[6-[[5-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]-3-pyridinyl]amino]-3-pyridinyl]-N,N-dimethylbenzamide has a molecular weight of 563.66 g/mol, XLogP of 4.90, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[[5-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]-3-pyridinyl]amino]-3-pyridinyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 142612575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).