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

C23H24ClN7O — CID 10114795

IUPACN-(2-aminophenyl)-4-[[(9-butyl-2-chloropurin-6-yl)amino]methyl]benzamide
SMILESCCCCn1cnc2c(NCc3ccc(C(=O)Nc4ccccc4N)cc3)nc(Cl)nc21
InChIInChI=1S/C23H24ClN7O/c1-2-3-12-31-14-27-19-20(29-23(24)30-21(19)31)26-13-15-8-10-16(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)
InChIKeyJGWMPVCHPKBZAZ-UHFFFAOYSA-N
MW449.95 g/mol
LogP4.73
Rot. Bonds8

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

N-(2-aminophenyl)-4-[[(9-butyl-2-chloropurin-6-yl)amino]methyl]benzamide (PubChem CID 10114795) has the molecular formula C23H24ClN7O and a molecular weight of 449.95 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[(9-butyl-2-chloropurin-6-yl)amino]methyl]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[[(9-butyl-2-chloropurin-6-yl)amino]methyl]benzamide
PubChem CID10114795
Molecular FormulaC23H24ClN7O
Molecular Weight449.95 g/mol
Exact Mass449.17
IUPAC NameN-(2-aminophenyl)-4-[[(9-butyl-2-chloropurin-6-yl)amino]methyl]benzamide
SMILESCCCCn1cnc2c(NCc3ccc(C(=O)Nc4ccccc4N)cc3)nc(Cl)nc21
InChIInChI=1S/C23H24ClN7O/c1-2-3-12-31-14-27-19-20(29-23(24)30-21(19)31)26-13-15-8-10-16(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)
InChIKeyJGWMPVCHPKBZAZ-UHFFFAOYSA-N
XLogP4.73
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 ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[[(9-butyl-2-chloropurin-6-yl)amino]methyl]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[[(9-butyl-2-chloropurin-6-yl)amino]methyl]benzamide (CID 10114795) is N-(2-aminophenyl)-4-[[(9-butyl-2-chloropurin-6-yl)amino]methyl]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[[(9-butyl-2-chloropurin-6-yl)amino]methyl]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[[(9-butyl-2-chloropurin-6-yl)amino]methyl]benzamide is CCCCn1cnc2c(NCc3ccc(C(=O)Nc4ccccc4N)cc3)nc(Cl)nc21.
What is the InChIKey of N-(2-aminophenyl)-4-[[(9-butyl-2-chloropurin-6-yl)amino]methyl]benzamide?
The InChIKey is JGWMPVCHPKBZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN7O/c1-2-3-12-31-14-27-19-20(29-23(24)30-21(19)31)26-13-15-8-10-16(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-[[(9-butyl-2-chloropurin-6-yl)amino]methyl]benzamide?
N-(2-aminophenyl)-4-[[(9-butyl-2-chloropurin-6-yl)amino]methyl]benzamide has a molecular weight of 449.95 g/mol, XLogP of 4.73, 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-[[(9-butyl-2-chloropurin-6-yl)amino]methyl]benzamide is sourced from PubChem (CID 10114795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).