N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-4-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide

C24H23ClN6O — CID 100778803

IUPACN-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-4-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide
SMILESCc1cc(C)nc(Nc2ccc(C(=O)NCCNc3ccnc4cc(Cl)ccc34)cc2)n1
InChIInChI=1S/C24H23ClN6O/c1-15-13-16(2)30-24(29-15)31-19-6-3-17(4-7-19)23(32)28-12-11-27-21-9-10-26-22-14-18(25)5-8-20(21)22/h3-10,13-14H,11-12H2,1-2H3,(H,26,27)(H,28,32)(H,29,30,31)
InChIKeyVLWIMRILTYZVJA-UHFFFAOYSA-N
MW446.94 g/mol
LogP4.88
Rot. Bonds7

About N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-4-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide

N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-4-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide (PubChem CID 100778803) has the molecular formula C24H23ClN6O and a molecular weight of 446.94 g/mol. Its IUPAC name is N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-4-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide.

Molecular Properties

Compound NameN-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-4-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide
PubChem CID100778803
Molecular FormulaC24H23ClN6O
Molecular Weight446.94 g/mol
Exact Mass446.16
IUPAC NameN-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-4-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide
SMILESCc1cc(C)nc(Nc2ccc(C(=O)NCCNc3ccnc4cc(Cl)ccc34)cc2)n1
InChIInChI=1S/C24H23ClN6O/c1-15-13-16(2)30-24(29-15)31-19-6-3-17(4-7-19)23(32)28-12-11-27-21-9-10-26-22-14-18(25)5-8-20(21)22/h3-10,13-14H,11-12H2,1-2H3,(H,26,27)(H,28,32)(H,29,30,31)
InChIKeyVLWIMRILTYZVJA-UHFFFAOYSA-N
XLogP4.88
TPSA91.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.94
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-acetamido-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]benzamide
CID 67991877
[4-[[2-[3-[(7-chloroquinolin-4-yl)amino]propylamino]-6-methylpyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone
CID 155807481
4-bromo-N-[4-[(7-chloroquinolin-4-yl)amino]butyl]benzamide
CID 42743599
N-(3-aminopropyl)-4-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide
CID 108796599
N-[2-[bis[2-[(7-chloroquinolin-4-yl)amino]ethyl]amino]ethyl]benzamide
CID 42707271
5-[[4-[2-[(7-chloroquinolin-4-yl)amino]ethylamino]-6-methylpyrimidin-2-yl]amino]pentan-1-ol
CID 71735482
N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carboxamide
CID 100769211
N-(2,4-dichlorophenyl)-4-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide
CID 99780189
4-[[4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]butanoic acid
CID 108796515
N-[4-[(7-chloroquinolin-4-yl)amino]butyl]butanamide
CID 42743564
3-[(7-chloroquinolin-4-yl)amino]-N,N-diethylpropanamide
CID 60926754
3-[(7-chloroquinolin-4-yl)amino]-N-propylpropanamide
CID 61065277

Frequently Asked Questions

What is the IUPAC name of N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-4-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide?
The IUPAC name of N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-4-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide (CID 100778803) is N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-4-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide.
What is the SMILES notation for N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-4-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide?
The canonical SMILES for N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-4-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide is Cc1cc(C)nc(Nc2ccc(C(=O)NCCNc3ccnc4cc(Cl)ccc34)cc2)n1.
What is the InChIKey of N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-4-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide?
The InChIKey is VLWIMRILTYZVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN6O/c1-15-13-16(2)30-24(29-15)31-19-6-3-17(4-7-19)23(32)28-12-11-27-21-9-10-26-22-14-18(25)5-8-20(21)22/h3-10,13-14H,11-12H2,1-2H3,(H,26,27)(H,28,32)(H,29,30,31).
What are the key properties of N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-4-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide?
N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-4-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide has a molecular weight of 446.94 g/mol, XLogP of 4.88, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-4-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide is sourced from PubChem (CID 100778803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).