N-(1-benzofuran-2-ylmethyl)-2-chloro-7H-purin-6-amine

C14H10ClN5O — CID 134481136

IUPACN-(1-benzofuran-2-ylmethyl)-2-chloro-7H-purin-6-amine
SMILESClc1nc(NCc2cc3ccccc3o2)c2[nH]cnc2n1
InChIInChI=1S/C14H10ClN5O/c15-14-19-12(11-13(20-14)18-7-17-11)16-6-9-5-8-3-1-2-4-10(8)21-9/h1-5,7H,6H2,(H2,16,17,18,19,20)
InChIKeyNRTQIWCASSGXDJ-UHFFFAOYSA-N
MW299.72 g/mol
LogP3.36
Rot. Bonds3

About N-(1-benzofuran-2-ylmethyl)-2-chloro-7H-purin-6-amine

N-(1-benzofuran-2-ylmethyl)-2-chloro-7H-purin-6-amine (PubChem CID 134481136) has the molecular formula C14H10ClN5O and a molecular weight of 299.72 g/mol. Its IUPAC name is N-(1-benzofuran-2-ylmethyl)-2-chloro-7H-purin-6-amine.

Molecular Properties

Compound NameN-(1-benzofuran-2-ylmethyl)-2-chloro-7H-purin-6-amine
PubChem CID134481136
Molecular FormulaC14H10ClN5O
Molecular Weight299.72 g/mol
Exact Mass299.06
IUPAC NameN-(1-benzofuran-2-ylmethyl)-2-chloro-7H-purin-6-amine
SMILESClc1nc(NCc2cc3ccccc3o2)c2[nH]cnc2n1
InChIInChI=1S/C14H10ClN5O/c15-14-19-12(11-13(20-14)18-7-17-11)16-6-9-5-8-3-1-2-4-10(8)21-9/h1-5,7H,6H2,(H2,16,17,18,19,20)
InChIKeyNRTQIWCASSGXDJ-UHFFFAOYSA-N
XLogP3.36
TPSA79.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.72
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzofuran-2-ylmethyl)-2-chloro-7H-purin-6-amine?
The IUPAC name of N-(1-benzofuran-2-ylmethyl)-2-chloro-7H-purin-6-amine (CID 134481136) is N-(1-benzofuran-2-ylmethyl)-2-chloro-7H-purin-6-amine.
What is the SMILES notation for N-(1-benzofuran-2-ylmethyl)-2-chloro-7H-purin-6-amine?
The canonical SMILES for N-(1-benzofuran-2-ylmethyl)-2-chloro-7H-purin-6-amine is Clc1nc(NCc2cc3ccccc3o2)c2[nH]cnc2n1.
What is the InChIKey of N-(1-benzofuran-2-ylmethyl)-2-chloro-7H-purin-6-amine?
The InChIKey is NRTQIWCASSGXDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN5O/c15-14-19-12(11-13(20-14)18-7-17-11)16-6-9-5-8-3-1-2-4-10(8)21-9/h1-5,7H,6H2,(H2,16,17,18,19,20).
What are the key properties of N-(1-benzofuran-2-ylmethyl)-2-chloro-7H-purin-6-amine?
N-(1-benzofuran-2-ylmethyl)-2-chloro-7H-purin-6-amine has a molecular weight of 299.72 g/mol, XLogP of 3.36, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzofuran-2-ylmethyl)-2-chloro-7H-purin-6-amine is sourced from PubChem (CID 134481136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).