N-benzyl-7H-purin-6-amine;N-(furan-2-ylmethyl)-7H-purin-6-amine

C22H20N10O — CID 67129069

IUPACN-benzyl-7H-purin-6-amine;N-(furan-2-ylmethyl)-7H-purin-6-amine
SMILESc1ccc(CNc2ncnc3nc[nH]c23)cc1.c1coc(CNc2ncnc3nc[nH]c23)c1
InChIInChI=1S/C12H11N5.C10H9N5O/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11;1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-5,7-8H,6H2,(H2,13,14,15,16,17);1-3,5-6H,4H2,(H2,11,12,13,14,15)
InChIKeyJVSKUBYRDNLXAI-UHFFFAOYSA-N
MW440.47 g/mol
LogP3.52
Rot. Bonds6

About N-benzyl-7H-purin-6-amine;N-(furan-2-ylmethyl)-7H-purin-6-amine

N-benzyl-7H-purin-6-amine;N-(furan-2-ylmethyl)-7H-purin-6-amine (PubChem CID 67129069) has the molecular formula C22H20N10O and a molecular weight of 440.47 g/mol. Its IUPAC name is N-benzyl-7H-purin-6-amine;N-(furan-2-ylmethyl)-7H-purin-6-amine.

Molecular Properties

Compound NameN-benzyl-7H-purin-6-amine;N-(furan-2-ylmethyl)-7H-purin-6-amine
PubChem CID67129069
Molecular FormulaC22H20N10O
Molecular Weight440.47 g/mol
Exact Mass440.18
IUPAC NameN-benzyl-7H-purin-6-amine;N-(furan-2-ylmethyl)-7H-purin-6-amine
SMILESc1ccc(CNc2ncnc3nc[nH]c23)cc1.c1coc(CNc2ncnc3nc[nH]c23)c1
InChIInChI=1S/C12H11N5.C10H9N5O/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11;1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-5,7-8H,6H2,(H2,13,14,15,16,17);1-3,5-6H,4H2,(H2,11,12,13,14,15)
InChIKeyJVSKUBYRDNLXAI-UHFFFAOYSA-N
XLogP3.52
TPSA146.12 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.47
LogP ≤ 53.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-7H-purin-6-amine;N-(furan-2-ylmethyl)-7H-purin-6-amine?
The IUPAC name of N-benzyl-7H-purin-6-amine;N-(furan-2-ylmethyl)-7H-purin-6-amine (CID 67129069) is N-benzyl-7H-purin-6-amine;N-(furan-2-ylmethyl)-7H-purin-6-amine.
What is the SMILES notation for N-benzyl-7H-purin-6-amine;N-(furan-2-ylmethyl)-7H-purin-6-amine?
The canonical SMILES for N-benzyl-7H-purin-6-amine;N-(furan-2-ylmethyl)-7H-purin-6-amine is c1ccc(CNc2ncnc3nc[nH]c23)cc1.c1coc(CNc2ncnc3nc[nH]c23)c1.
What is the InChIKey of N-benzyl-7H-purin-6-amine;N-(furan-2-ylmethyl)-7H-purin-6-amine?
The InChIKey is JVSKUBYRDNLXAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5.C10H9N5O/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11;1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-5,7-8H,6H2,(H2,13,14,15,16,17);1-3,5-6H,4H2,(H2,11,12,13,14,15).
What are the key properties of N-benzyl-7H-purin-6-amine;N-(furan-2-ylmethyl)-7H-purin-6-amine?
N-benzyl-7H-purin-6-amine;N-(furan-2-ylmethyl)-7H-purin-6-amine has a molecular weight of 440.47 g/mol, XLogP of 3.52, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-7H-purin-6-amine;N-(furan-2-ylmethyl)-7H-purin-6-amine is sourced from PubChem (CID 67129069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).