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

C19H16ClN7O — CID 162664919

IUPAC4-[(2-amino-6-chloropurin-9-yl)methyl]-N-(2-aminophenyl)benzamide
SMILESNc1nc(Cl)c2ncn(Cc3ccc(C(=O)Nc4ccccc4N)cc3)c2n1
InChIInChI=1S/C19H16ClN7O/c20-16-15-17(26-19(22)25-16)27(10-23-15)9-11-5-7-12(8-6-11)18(28)24-14-4-2-1-3-13(14)21/h1-8,10H,9,21H2,(H,24,28)(H2,22,25,26)
InChIKeyOTLGXGPWFGYDIA-UHFFFAOYSA-N
MW393.84 g/mol
LogP2.94
Rot. Bonds4

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

4-[(2-amino-6-chloropurin-9-yl)methyl]-N-(2-aminophenyl)benzamide (PubChem CID 162664919) has the molecular formula C19H16ClN7O and a molecular weight of 393.84 g/mol. Its IUPAC name is 4-[(2-amino-6-chloropurin-9-yl)methyl]-N-(2-aminophenyl)benzamide.

Molecular Properties

Compound Name4-[(2-amino-6-chloropurin-9-yl)methyl]-N-(2-aminophenyl)benzamide
PubChem CID162664919
Molecular FormulaC19H16ClN7O
Molecular Weight393.84 g/mol
Exact Mass393.11
IUPAC Name4-[(2-amino-6-chloropurin-9-yl)methyl]-N-(2-aminophenyl)benzamide
SMILESNc1nc(Cl)c2ncn(Cc3ccc(C(=O)Nc4ccccc4N)cc3)c2n1
InChIInChI=1S/C19H16ClN7O/c20-16-15-17(26-19(22)25-16)27(10-23-15)9-11-5-7-12(8-6-11)18(28)24-14-4-2-1-3-13(14)21/h1-8,10H,9,21H2,(H,24,28)(H2,22,25,26)
InChIKeyOTLGXGPWFGYDIA-UHFFFAOYSA-N
XLogP2.94
TPSA124.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.84
LogP ≤ 52.94
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 4-[(2-amino-6-chloropurin-9-yl)methyl]-N-(2-aminophenyl)benzamide?
The IUPAC name of 4-[(2-amino-6-chloropurin-9-yl)methyl]-N-(2-aminophenyl)benzamide (CID 162664919) is 4-[(2-amino-6-chloropurin-9-yl)methyl]-N-(2-aminophenyl)benzamide.
What is the SMILES notation for 4-[(2-amino-6-chloropurin-9-yl)methyl]-N-(2-aminophenyl)benzamide?
The canonical SMILES for 4-[(2-amino-6-chloropurin-9-yl)methyl]-N-(2-aminophenyl)benzamide is Nc1nc(Cl)c2ncn(Cc3ccc(C(=O)Nc4ccccc4N)cc3)c2n1.
What is the InChIKey of 4-[(2-amino-6-chloropurin-9-yl)methyl]-N-(2-aminophenyl)benzamide?
The InChIKey is OTLGXGPWFGYDIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN7O/c20-16-15-17(26-19(22)25-16)27(10-23-15)9-11-5-7-12(8-6-11)18(28)24-14-4-2-1-3-13(14)21/h1-8,10H,9,21H2,(H,24,28)(H2,22,25,26).
What are the key properties of 4-[(2-amino-6-chloropurin-9-yl)methyl]-N-(2-aminophenyl)benzamide?
4-[(2-amino-6-chloropurin-9-yl)methyl]-N-(2-aminophenyl)benzamide has a molecular weight of 393.84 g/mol, XLogP of 2.94, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-6-chloropurin-9-yl)methyl]-N-(2-aminophenyl)benzamide is sourced from PubChem (CID 162664919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).