N-(2-aminophenyl)-4-[[(2-amino-7H-purin-6-yl)amino]methyl]benzamide

C19H18N8O — CID 10270750

IUPACN-(2-aminophenyl)-4-[[(2-amino-7H-purin-6-yl)amino]methyl]benzamide
SMILESNc1nc(NCc2ccc(C(=O)Nc3ccccc3N)cc2)c2[nH]cnc2n1
InChIInChI=1S/C19H18N8O/c20-13-3-1-2-4-14(13)25-18(28)12-7-5-11(6-8-12)9-22-16-15-17(24-10-23-15)27-19(21)26-16/h1-8,10H,9,20H2,(H,25,28)(H4,21,22,23,24,26,27)
InChIKeyJWVMREBPZBOKLZ-UHFFFAOYSA-N
MW374.41 g/mol
LogP2.38
Rot. Bonds5

About N-(2-aminophenyl)-4-[[(2-amino-7H-purin-6-yl)amino]methyl]benzamide

N-(2-aminophenyl)-4-[[(2-amino-7H-purin-6-yl)amino]methyl]benzamide (PubChem CID 10270750) has the molecular formula C19H18N8O and a molecular weight of 374.41 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[(2-amino-7H-purin-6-yl)amino]methyl]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[[(2-amino-7H-purin-6-yl)amino]methyl]benzamide
PubChem CID10270750
Molecular FormulaC19H18N8O
Molecular Weight374.41 g/mol
Exact Mass374.16
IUPAC NameN-(2-aminophenyl)-4-[[(2-amino-7H-purin-6-yl)amino]methyl]benzamide
SMILESNc1nc(NCc2ccc(C(=O)Nc3ccccc3N)cc2)c2[nH]cnc2n1
InChIInChI=1S/C19H18N8O/c20-13-3-1-2-4-14(13)25-18(28)12-7-5-11(6-8-12)9-22-16-15-17(24-10-23-15)27-19(21)26-16/h1-8,10H,9,20H2,(H,25,28)(H4,21,22,23,24,26,27)
InChIKeyJWVMREBPZBOKLZ-UHFFFAOYSA-N
XLogP2.38
TPSA147.63 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.41
LogP ≤ 52.38
H-Bond Donors ≤ 55
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-[[(2-amino-7H-purin-6-yl)amino]methyl]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[[(2-amino-7H-purin-6-yl)amino]methyl]benzamide (CID 10270750) is N-(2-aminophenyl)-4-[[(2-amino-7H-purin-6-yl)amino]methyl]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[[(2-amino-7H-purin-6-yl)amino]methyl]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[[(2-amino-7H-purin-6-yl)amino]methyl]benzamide is Nc1nc(NCc2ccc(C(=O)Nc3ccccc3N)cc2)c2[nH]cnc2n1.
What is the InChIKey of N-(2-aminophenyl)-4-[[(2-amino-7H-purin-6-yl)amino]methyl]benzamide?
The InChIKey is JWVMREBPZBOKLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N8O/c20-13-3-1-2-4-14(13)25-18(28)12-7-5-11(6-8-12)9-22-16-15-17(24-10-23-15)27-19(21)26-16/h1-8,10H,9,20H2,(H,25,28)(H4,21,22,23,24,26,27).
What are the key properties of N-(2-aminophenyl)-4-[[(2-amino-7H-purin-6-yl)amino]methyl]benzamide?
N-(2-aminophenyl)-4-[[(2-amino-7H-purin-6-yl)amino]methyl]benzamide has a molecular weight of 374.41 g/mol, XLogP of 2.38, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-4-[[(2-amino-7H-purin-6-yl)amino]methyl]benzamide is sourced from PubChem (CID 10270750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).