N-benzyl-N-[(2-chlorophenyl)methyl]-7H-purin-6-amine

C19H16ClN5 — CID 657796

IUPACN-benzyl-N-[(2-chlorophenyl)methyl]-7H-purin-6-amine
SMILESClc1ccccc1CN(Cc1ccccc1)c1ncnc2nc[nH]c12
InChIInChI=1S/C19H16ClN5/c20-16-9-5-4-8-15(16)11-25(10-14-6-2-1-3-7-14)19-17-18(22-12-21-17)23-13-24-19/h1-9,12-13H,10-11H2,(H,21,22,23,24)
InChIKeyBVXQOOHENWQFFB-UHFFFAOYSA-N
MW349.83 g/mol
LogP4.21
Rot. Bonds5

About N-benzyl-N-[(2-chlorophenyl)methyl]-7H-purin-6-amine

N-benzyl-N-[(2-chlorophenyl)methyl]-7H-purin-6-amine (PubChem CID 657796) has the molecular formula C19H16ClN5 and a molecular weight of 349.83 g/mol. Its IUPAC name is N-benzyl-N-[(2-chlorophenyl)methyl]-7H-purin-6-amine.

Molecular Properties

Compound NameN-benzyl-N-[(2-chlorophenyl)methyl]-7H-purin-6-amine
PubChem CID657796
Molecular FormulaC19H16ClN5
Molecular Weight349.83 g/mol
Exact Mass349.11
IUPAC NameN-benzyl-N-[(2-chlorophenyl)methyl]-7H-purin-6-amine
SMILESClc1ccccc1CN(Cc1ccccc1)c1ncnc2nc[nH]c12
InChIInChI=1S/C19H16ClN5/c20-16-9-5-4-8-15(16)11-25(10-14-6-2-1-3-7-14)19-17-18(22-12-21-17)23-13-24-19/h1-9,12-13H,10-11H2,(H,21,22,23,24)
InChIKeyBVXQOOHENWQFFB-UHFFFAOYSA-N
XLogP4.21
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.83
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(2-chlorophenyl)methyl]-7H-purin-6-amine?
The IUPAC name of N-benzyl-N-[(2-chlorophenyl)methyl]-7H-purin-6-amine (CID 657796) is N-benzyl-N-[(2-chlorophenyl)methyl]-7H-purin-6-amine.
What is the SMILES notation for N-benzyl-N-[(2-chlorophenyl)methyl]-7H-purin-6-amine?
The canonical SMILES for N-benzyl-N-[(2-chlorophenyl)methyl]-7H-purin-6-amine is Clc1ccccc1CN(Cc1ccccc1)c1ncnc2nc[nH]c12.
What is the InChIKey of N-benzyl-N-[(2-chlorophenyl)methyl]-7H-purin-6-amine?
The InChIKey is BVXQOOHENWQFFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5/c20-16-9-5-4-8-15(16)11-25(10-14-6-2-1-3-7-14)19-17-18(22-12-21-17)23-13-24-19/h1-9,12-13H,10-11H2,(H,21,22,23,24).
What are the key properties of N-benzyl-N-[(2-chlorophenyl)methyl]-7H-purin-6-amine?
N-benzyl-N-[(2-chlorophenyl)methyl]-7H-purin-6-amine has a molecular weight of 349.83 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(2-chlorophenyl)methyl]-7H-purin-6-amine is sourced from PubChem (CID 657796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).