(4-chlorophenyl)-[4-(7H-purin-6-yl)phenyl]methanamine

C18H14ClN5 — CID 16657945

IUPAC(4-chlorophenyl)-[4-(7H-purin-6-yl)phenyl]methanamine
SMILESNC(c1ccc(Cl)cc1)c1ccc(-c2ncnc3nc[nH]c23)cc1
InChIInChI=1S/C18H14ClN5/c19-14-7-5-12(6-8-14)15(20)11-1-3-13(4-2-11)16-17-18(23-9-21-16)24-10-22-17/h1-10,15H,20H2,(H,21,22,23,24)
InChIKeyOKPZLGADXZOPNX-UHFFFAOYSA-N
MW335.80 g/mol
LogP3.72
Rot. Bonds3

About (4-chlorophenyl)-[4-(7H-purin-6-yl)phenyl]methanamine

(4-chlorophenyl)-[4-(7H-purin-6-yl)phenyl]methanamine (PubChem CID 16657945) has the molecular formula C18H14ClN5 and a molecular weight of 335.80 g/mol. Its IUPAC name is (4-chlorophenyl)-[4-(7H-purin-6-yl)phenyl]methanamine.

Molecular Properties

Compound Name(4-chlorophenyl)-[4-(7H-purin-6-yl)phenyl]methanamine
PubChem CID16657945
Molecular FormulaC18H14ClN5
Molecular Weight335.80 g/mol
Exact Mass335.09
IUPAC Name(4-chlorophenyl)-[4-(7H-purin-6-yl)phenyl]methanamine
SMILESNC(c1ccc(Cl)cc1)c1ccc(-c2ncnc3nc[nH]c23)cc1
InChIInChI=1S/C18H14ClN5/c19-14-7-5-12(6-8-14)15(20)11-1-3-13(4-2-11)16-17-18(23-9-21-16)24-10-22-17/h1-10,15H,20H2,(H,21,22,23,24)
InChIKeyOKPZLGADXZOPNX-UHFFFAOYSA-N
XLogP3.72
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.80
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[4-(7H-purin-6-yl)phenyl]methanamine?
The IUPAC name of (4-chlorophenyl)-[4-(7H-purin-6-yl)phenyl]methanamine (CID 16657945) is (4-chlorophenyl)-[4-(7H-purin-6-yl)phenyl]methanamine.
What is the SMILES notation for (4-chlorophenyl)-[4-(7H-purin-6-yl)phenyl]methanamine?
The canonical SMILES for (4-chlorophenyl)-[4-(7H-purin-6-yl)phenyl]methanamine is NC(c1ccc(Cl)cc1)c1ccc(-c2ncnc3nc[nH]c23)cc1.
What is the InChIKey of (4-chlorophenyl)-[4-(7H-purin-6-yl)phenyl]methanamine?
The InChIKey is OKPZLGADXZOPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN5/c19-14-7-5-12(6-8-14)15(20)11-1-3-13(4-2-11)16-17-18(23-9-21-16)24-10-22-17/h1-10,15H,20H2,(H,21,22,23,24).
What are the key properties of (4-chlorophenyl)-[4-(7H-purin-6-yl)phenyl]methanamine?
(4-chlorophenyl)-[4-(7H-purin-6-yl)phenyl]methanamine has a molecular weight of 335.80 g/mol, XLogP of 3.72, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[4-(7H-purin-6-yl)phenyl]methanamine is sourced from PubChem (CID 16657945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).