N-(2-amino-4-fluorophenyl)-4-[[6-(butylamino)-2-chloropurin-9-yl]methyl]benzamide

C23H23ClFN7O — CID 163215946

IUPACN-(2-amino-4-fluorophenyl)-4-[[6-(butylamino)-2-chloropurin-9-yl]methyl]benzamide
SMILESCCCCNc1nc(Cl)nc2c1ncn2Cc1ccc(C(=O)Nc2ccc(F)cc2N)cc1
InChIInChI=1S/C23H23ClFN7O/c1-2-3-10-27-20-19-21(31-23(24)30-20)32(13-28-19)12-14-4-6-15(7-5-14)22(33)29-18-9-8-16(25)11-17(18)26/h4-9,11,13H,2-3,10,12,26H2,1H3,(H,29,33)(H,27,30,31)
InChIKeyKYYSORONVXCQRE-UHFFFAOYSA-N
MW467.94 g/mol
LogP4.71
Rot. Bonds8

About N-(2-amino-4-fluorophenyl)-4-[[6-(butylamino)-2-chloropurin-9-yl]methyl]benzamide

N-(2-amino-4-fluorophenyl)-4-[[6-(butylamino)-2-chloropurin-9-yl]methyl]benzamide (PubChem CID 163215946) has the molecular formula C23H23ClFN7O and a molecular weight of 467.94 g/mol. Its IUPAC name is N-(2-amino-4-fluorophenyl)-4-[[6-(butylamino)-2-chloropurin-9-yl]methyl]benzamide.

Molecular Properties

Compound NameN-(2-amino-4-fluorophenyl)-4-[[6-(butylamino)-2-chloropurin-9-yl]methyl]benzamide
PubChem CID163215946
Molecular FormulaC23H23ClFN7O
Molecular Weight467.94 g/mol
Exact Mass467.16
IUPAC NameN-(2-amino-4-fluorophenyl)-4-[[6-(butylamino)-2-chloropurin-9-yl]methyl]benzamide
SMILESCCCCNc1nc(Cl)nc2c1ncn2Cc1ccc(C(=O)Nc2ccc(F)cc2N)cc1
InChIInChI=1S/C23H23ClFN7O/c1-2-3-10-27-20-19-21(31-23(24)30-20)32(13-28-19)12-14-4-6-15(7-5-14)22(33)29-18-9-8-16(25)11-17(18)26/h4-9,11,13H,2-3,10,12,26H2,1H3,(H,29,33)(H,27,30,31)
InChIKeyKYYSORONVXCQRE-UHFFFAOYSA-N
XLogP4.71
TPSA110.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.94
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminophenyl)-4-[[(9-butyl-2-chloropurin-6-yl)amino]methyl]benzamide
CID 10114795
4-[[2-chloro-6-[(4-methoxyphenyl)methylamino]purin-9-yl]methyl]benzamide
CID 121390711
N-(1-ethylbenzimidazol-4-yl)-4-fluorobenzamide
CID 171559398
N-(9-benzyl-2-butylpurin-6-yl)-3-chlorobenzamide
CID 22115473
N-(2-amino-4-fluorophenyl)pyridine-4-carboxamide
CID 16772506
N-(2,4-difluorophenyl)-4-ethylbenzamide
CID 2478391
N-(2-amino-4-fluorophenyl)-4-[[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]methyl]benzamide
CID 166810140
N-(2-amino-4-fluorophenyl)-4-[(1-methylbenzimidazol-2-yl)sulfonylmethyl]benzamide
CID 58926766
methyl 2-[3-[[6-amino-2-(butylamino)purin-9-yl]methyl]phenyl]acetate
CID 160871672
9-butyl-2-chloro-N-methylpurin-6-amine
CID 142222305
1-N-butyl-4-N-(2,4-dichlorophenyl)benzene-1,4-dicarboxamide
CID 109043816
N-(2-aminophenyl)-4-[[[2-chloro-9-(2-methoxyethyl)purin-6-yl]amino]methyl]benzamide;1-[4-[[[2-chloro-9-(2-methoxyethyl)purin-6-yl]amino]methyl]phenyl]ethanone;1-[4-[[(2-chloro-7H-purin-6-yl)amino]methyl]phenyl]ethanone;2,6-dichloro-7H-purine;(4-methylphenyl)methanamine;hydrochloride
CID 160748443

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-4-fluorophenyl)-4-[[6-(butylamino)-2-chloropurin-9-yl]methyl]benzamide?
The IUPAC name of N-(2-amino-4-fluorophenyl)-4-[[6-(butylamino)-2-chloropurin-9-yl]methyl]benzamide (CID 163215946) is N-(2-amino-4-fluorophenyl)-4-[[6-(butylamino)-2-chloropurin-9-yl]methyl]benzamide.
What is the SMILES notation for N-(2-amino-4-fluorophenyl)-4-[[6-(butylamino)-2-chloropurin-9-yl]methyl]benzamide?
The canonical SMILES for N-(2-amino-4-fluorophenyl)-4-[[6-(butylamino)-2-chloropurin-9-yl]methyl]benzamide is CCCCNc1nc(Cl)nc2c1ncn2Cc1ccc(C(=O)Nc2ccc(F)cc2N)cc1.
What is the InChIKey of N-(2-amino-4-fluorophenyl)-4-[[6-(butylamino)-2-chloropurin-9-yl]methyl]benzamide?
The InChIKey is KYYSORONVXCQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN7O/c1-2-3-10-27-20-19-21(31-23(24)30-20)32(13-28-19)12-14-4-6-15(7-5-14)22(33)29-18-9-8-16(25)11-17(18)26/h4-9,11,13H,2-3,10,12,26H2,1H3,(H,29,33)(H,27,30,31).
What are the key properties of N-(2-amino-4-fluorophenyl)-4-[[6-(butylamino)-2-chloropurin-9-yl]methyl]benzamide?
N-(2-amino-4-fluorophenyl)-4-[[6-(butylamino)-2-chloropurin-9-yl]methyl]benzamide has a molecular weight of 467.94 g/mol, XLogP of 4.71, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-4-fluorophenyl)-4-[[6-(butylamino)-2-chloropurin-9-yl]methyl]benzamide is sourced from PubChem (CID 163215946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).