8-chloro-N-[(2,3-dichlorophenyl)methyl]-7H-purin-6-amine

C12H8Cl3N5 — CID 71516494

IUPAC8-chloro-N-[(2,3-dichlorophenyl)methyl]-7H-purin-6-amine
SMILESClc1nc2ncnc(NCc3cccc(Cl)c3Cl)c2[nH]1
InChIInChI=1S/C12H8Cl3N5/c13-7-3-1-2-6(8(7)14)4-16-10-9-11(18-5-17-10)20-12(15)19-9/h1-3,5H,4H2,(H2,16,17,18,19,20)
InChIKeyIFSHWQLHABPFIL-UHFFFAOYSA-N
MW328.59 g/mol
LogP3.93
Rot. Bonds3

About 8-chloro-N-[(2,3-dichlorophenyl)methyl]-7H-purin-6-amine

8-chloro-N-[(2,3-dichlorophenyl)methyl]-7H-purin-6-amine (PubChem CID 71516494) has the molecular formula C12H8Cl3N5 and a molecular weight of 328.59 g/mol. Its IUPAC name is 8-chloro-N-[(2,3-dichlorophenyl)methyl]-7H-purin-6-amine.

Molecular Properties

Compound Name8-chloro-N-[(2,3-dichlorophenyl)methyl]-7H-purin-6-amine
PubChem CID71516494
Molecular FormulaC12H8Cl3N5
Molecular Weight328.59 g/mol
Exact Mass326.98
IUPAC Name8-chloro-N-[(2,3-dichlorophenyl)methyl]-7H-purin-6-amine
SMILESClc1nc2ncnc(NCc3cccc(Cl)c3Cl)c2[nH]1
InChIInChI=1S/C12H8Cl3N5/c13-7-3-1-2-6(8(7)14)4-16-10-9-11(18-5-17-10)20-12(15)19-9/h1-3,5H,4H2,(H2,16,17,18,19,20)
InChIKeyIFSHWQLHABPFIL-UHFFFAOYSA-N
XLogP3.93
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.59
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-N-[(2,3-dichlorophenyl)methyl]-7H-purin-6-amine?
The IUPAC name of 8-chloro-N-[(2,3-dichlorophenyl)methyl]-7H-purin-6-amine (CID 71516494) is 8-chloro-N-[(2,3-dichlorophenyl)methyl]-7H-purin-6-amine.
What is the SMILES notation for 8-chloro-N-[(2,3-dichlorophenyl)methyl]-7H-purin-6-amine?
The canonical SMILES for 8-chloro-N-[(2,3-dichlorophenyl)methyl]-7H-purin-6-amine is Clc1nc2ncnc(NCc3cccc(Cl)c3Cl)c2[nH]1.
What is the InChIKey of 8-chloro-N-[(2,3-dichlorophenyl)methyl]-7H-purin-6-amine?
The InChIKey is IFSHWQLHABPFIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl3N5/c13-7-3-1-2-6(8(7)14)4-16-10-9-11(18-5-17-10)20-12(15)19-9/h1-3,5H,4H2,(H2,16,17,18,19,20).
What are the key properties of 8-chloro-N-[(2,3-dichlorophenyl)methyl]-7H-purin-6-amine?
8-chloro-N-[(2,3-dichlorophenyl)methyl]-7H-purin-6-amine has a molecular weight of 328.59 g/mol, XLogP of 3.93, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-N-[(2,3-dichlorophenyl)methyl]-7H-purin-6-amine is sourced from PubChem (CID 71516494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).