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

C23H24ClN7O — CID 163215936

IUPACN-(2-aminophenyl)-4-[[6-(butylamino)-2-chloropurin-9-yl]methyl]benzamide
SMILESCCCCNc1nc(Cl)nc2c1ncn2Cc1ccc(C(=O)Nc2ccccc2N)cc1
InChIInChI=1S/C23H24ClN7O/c1-2-3-12-26-20-19-21(30-23(24)29-20)31(14-27-19)13-15-8-10-16(11-9-15)22(32)28-18-7-5-4-6-17(18)25/h4-11,14H,2-3,12-13,25H2,1H3,(H,28,32)(H,26,29,30)
InChIKeyUTSVDUQIDLMZLA-UHFFFAOYSA-N
MW449.95 g/mol
LogP4.57
Rot. Bonds8

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

N-(2-aminophenyl)-4-[[6-(butylamino)-2-chloropurin-9-yl]methyl]benzamide (PubChem CID 163215936) has the molecular formula C23H24ClN7O and a molecular weight of 449.95 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[6-(butylamino)-2-chloropurin-9-yl]methyl]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[[6-(butylamino)-2-chloropurin-9-yl]methyl]benzamide
PubChem CID163215936
Molecular FormulaC23H24ClN7O
Molecular Weight449.95 g/mol
Exact Mass449.17
IUPAC NameN-(2-aminophenyl)-4-[[6-(butylamino)-2-chloropurin-9-yl]methyl]benzamide
SMILESCCCCNc1nc(Cl)nc2c1ncn2Cc1ccc(C(=O)Nc2ccccc2N)cc1
InChIInChI=1S/C23H24ClN7O/c1-2-3-12-26-20-19-21(30-23(24)29-20)31(14-27-19)13-15-8-10-16(11-9-15)22(32)28-18-7-5-4-6-17(18)25/h4-11,14H,2-3,12-13,25H2,1H3,(H,28,32)(H,26,29,30)
InChIKeyUTSVDUQIDLMZLA-UHFFFAOYSA-N
XLogP4.57
TPSA110.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.95
LogP ≤ 54.57
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-aminophenyl)-4-[[6-(butylamino)-2-chloropurin-9-yl]methyl]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[[6-(butylamino)-2-chloropurin-9-yl]methyl]benzamide (CID 163215936) is N-(2-aminophenyl)-4-[[6-(butylamino)-2-chloropurin-9-yl]methyl]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[[6-(butylamino)-2-chloropurin-9-yl]methyl]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[[6-(butylamino)-2-chloropurin-9-yl]methyl]benzamide is CCCCNc1nc(Cl)nc2c1ncn2Cc1ccc(C(=O)Nc2ccccc2N)cc1.
What is the InChIKey of N-(2-aminophenyl)-4-[[6-(butylamino)-2-chloropurin-9-yl]methyl]benzamide?
The InChIKey is UTSVDUQIDLMZLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN7O/c1-2-3-12-26-20-19-21(30-23(24)29-20)31(14-27-19)13-15-8-10-16(11-9-15)22(32)28-18-7-5-4-6-17(18)25/h4-11,14H,2-3,12-13,25H2,1H3,(H,28,32)(H,26,29,30).
What are the key properties of N-(2-aminophenyl)-4-[[6-(butylamino)-2-chloropurin-9-yl]methyl]benzamide?
N-(2-aminophenyl)-4-[[6-(butylamino)-2-chloropurin-9-yl]methyl]benzamide has a molecular weight of 449.95 g/mol, XLogP of 4.57, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-4-[[6-(butylamino)-2-chloropurin-9-yl]methyl]benzamide is sourced from PubChem (CID 163215936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).