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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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).