N-[5-[(2-chloro-3-cyano-4-pyridinyl)amino]-2-(dimethylamino)phenyl]-N-methylformamide

C16H16ClN5O — CID 142478642

IUPACN-[5-[(2-chloro-3-cyano-4-pyridinyl)amino]-2-(dimethylamino)phenyl]-N-methylformamide
SMILESCN(C)c1ccc(Nc2ccnc(Cl)c2C#N)cc1N(C)C=O
InChIInChI=1S/C16H16ClN5O/c1-21(2)14-5-4-11(8-15(14)22(3)10-23)20-13-6-7-19-16(17)12(13)9-18/h4-8,10H,1-3H3,(H,19,20)
InChIKeyCOEBLDAVOOCZFO-UHFFFAOYSA-N
MW329.79 g/mol
LogP3.01
Rot. Bonds5

About N-[5-[(2-chloro-3-cyano-4-pyridinyl)amino]-2-(dimethylamino)phenyl]-N-methylformamide

N-[5-[(2-chloro-3-cyano-4-pyridinyl)amino]-2-(dimethylamino)phenyl]-N-methylformamide (PubChem CID 142478642) has the molecular formula C16H16ClN5O and a molecular weight of 329.79 g/mol. Its IUPAC name is N-[5-[(2-chloro-3-cyano-4-pyridinyl)amino]-2-(dimethylamino)phenyl]-N-methylformamide.

Molecular Properties

Compound NameN-[5-[(2-chloro-3-cyano-4-pyridinyl)amino]-2-(dimethylamino)phenyl]-N-methylformamide
PubChem CID142478642
Molecular FormulaC16H16ClN5O
Molecular Weight329.79 g/mol
Exact Mass329.10
IUPAC NameN-[5-[(2-chloro-3-cyano-4-pyridinyl)amino]-2-(dimethylamino)phenyl]-N-methylformamide
SMILESCN(C)c1ccc(Nc2ccnc(Cl)c2C#N)cc1N(C)C=O
InChIInChI=1S/C16H16ClN5O/c1-21(2)14-5-4-11(8-15(14)22(3)10-23)20-13-6-7-19-16(17)12(13)9-18/h4-8,10H,1-3H3,(H,19,20)
InChIKeyCOEBLDAVOOCZFO-UHFFFAOYSA-N
XLogP3.01
TPSA72.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.79
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-Chloranyl-4-[[1-methyl-3-(3-methyl-3-oxidanyl-butyl)-2-oxidanylidene-benzimidazol-5-yl]amino]pyridine-3-carbonitrile
CID 135386866
2-chloranyl-4-[[1-methyl-3-[(3~{R})-3-oxidanylbutyl]-2-oxidanylidene-benzimidazol-5-yl]amino]pyridine-3-carbonitrile
CID 135386741
2-Chloranyl-4-[(1,3-dimethyl-2-oxidanylidene-benzimidazol-5-yl)amino]pyridine-3-carbonitrile
CID 146020594
2-chloranyl-4-[[1-methyl-3-[(2~{S})-2-oxidanylbutyl]-2-oxidanylidene-benzimidazol-5-yl]amino]pyridine-3-carbonitrile
CID 146020597
2-chloro-4-[[3-[(2S)-2-hydroxybutyl]-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile
CID 146035908
2-chloranyl-4-[[4-(4-methylpiperazin-1-yl)-2-oxidanylidene-1H-quinolin-6-yl]amino]pyridine-3-carbonitrile
CID 162368329
2-Chloranyl-4-[(1-methyl-2-oxidanylidene-quinolin-6-yl)amino]pyridine-3-carbonitrile
CID 162368333
2-chloro-4-[[3-[(3S)-3-hydroxybutyl]-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile
CID 135386944
2-Chloro-4-[[3-(2-cyanobutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile
CID 135387021
4-[(3-Butyl-1-methyl-2-oxobenzimidazol-5-yl)amino]-2-chloropyridine-3-carbonitrile
CID 155536551
2-Chloro-4-[[3-(2-hydroxybutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile
CID 155543278
US12110286, Example 25e
CID 135386283

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2-chloro-3-cyano-4-pyridinyl)amino]-2-(dimethylamino)phenyl]-N-methylformamide?
The IUPAC name of N-[5-[(2-chloro-3-cyano-4-pyridinyl)amino]-2-(dimethylamino)phenyl]-N-methylformamide (CID 142478642) is N-[5-[(2-chloro-3-cyano-4-pyridinyl)amino]-2-(dimethylamino)phenyl]-N-methylformamide.
What is the SMILES notation for N-[5-[(2-chloro-3-cyano-4-pyridinyl)amino]-2-(dimethylamino)phenyl]-N-methylformamide?
The canonical SMILES for N-[5-[(2-chloro-3-cyano-4-pyridinyl)amino]-2-(dimethylamino)phenyl]-N-methylformamide is CN(C)c1ccc(Nc2ccnc(Cl)c2C#N)cc1N(C)C=O.
What is the InChIKey of N-[5-[(2-chloro-3-cyano-4-pyridinyl)amino]-2-(dimethylamino)phenyl]-N-methylformamide?
The InChIKey is COEBLDAVOOCZFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN5O/c1-21(2)14-5-4-11(8-15(14)22(3)10-23)20-13-6-7-19-16(17)12(13)9-18/h4-8,10H,1-3H3,(H,19,20).
What are the key properties of N-[5-[(2-chloro-3-cyano-4-pyridinyl)amino]-2-(dimethylamino)phenyl]-N-methylformamide?
N-[5-[(2-chloro-3-cyano-4-pyridinyl)amino]-2-(dimethylamino)phenyl]-N-methylformamide has a molecular weight of 329.79 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2-chloro-3-cyano-4-pyridinyl)amino]-2-(dimethylamino)phenyl]-N-methylformamide is sourced from PubChem (CID 142478642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).