N-benzyl-9-[(2-methyloxolan-2-yl)methyl]purin-6-amine

C18H21N5O — CID 170693033

IUPACN-benzyl-9-[(2-methyloxolan-2-yl)methyl]purin-6-amine
SMILESCC1(Cn2cnc3c(NCc4ccccc4)ncnc32)CCCO1
InChIInChI=1S/C18H21N5O/c1-18(8-5-9-24-18)11-23-13-22-15-16(20-12-21-17(15)23)19-10-14-6-3-2-4-7-14/h2-4,6-7,12-13H,5,8-11H2,1H3,(H,19,20,21)
InChIKeyRWDFRDOFVLXJSG-UHFFFAOYSA-N
MW323.40 g/mol
LogP3.01
Rot. Bonds5

About N-benzyl-9-[(2-methyloxolan-2-yl)methyl]purin-6-amine

N-benzyl-9-[(2-methyloxolan-2-yl)methyl]purin-6-amine (PubChem CID 170693033) has the molecular formula C18H21N5O and a molecular weight of 323.40 g/mol. Its IUPAC name is N-benzyl-9-[(2-methyloxolan-2-yl)methyl]purin-6-amine.

Molecular Properties

Compound NameN-benzyl-9-[(2-methyloxolan-2-yl)methyl]purin-6-amine
PubChem CID170693033
Molecular FormulaC18H21N5O
Molecular Weight323.40 g/mol
Exact Mass323.17
IUPAC NameN-benzyl-9-[(2-methyloxolan-2-yl)methyl]purin-6-amine
SMILESCC1(Cn2cnc3c(NCc4ccccc4)ncnc32)CCCO1
InChIInChI=1S/C18H21N5O/c1-18(8-5-9-24-18)11-23-13-22-15-16(20-12-21-17(15)23)19-10-14-6-3-2-4-7-14/h2-4,6-7,12-13H,5,8-11H2,1H3,(H,19,20,21)
InChIKeyRWDFRDOFVLXJSG-UHFFFAOYSA-N
XLogP3.01
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-9-[(2-methyloxolan-2-yl)methyl]purin-6-amine?
The IUPAC name of N-benzyl-9-[(2-methyloxolan-2-yl)methyl]purin-6-amine (CID 170693033) is N-benzyl-9-[(2-methyloxolan-2-yl)methyl]purin-6-amine.
What is the SMILES notation for N-benzyl-9-[(2-methyloxolan-2-yl)methyl]purin-6-amine?
The canonical SMILES for N-benzyl-9-[(2-methyloxolan-2-yl)methyl]purin-6-amine is CC1(Cn2cnc3c(NCc4ccccc4)ncnc32)CCCO1.
What is the InChIKey of N-benzyl-9-[(2-methyloxolan-2-yl)methyl]purin-6-amine?
The InChIKey is RWDFRDOFVLXJSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O/c1-18(8-5-9-24-18)11-23-13-22-15-16(20-12-21-17(15)23)19-10-14-6-3-2-4-7-14/h2-4,6-7,12-13H,5,8-11H2,1H3,(H,19,20,21).
What are the key properties of N-benzyl-9-[(2-methyloxolan-2-yl)methyl]purin-6-amine?
N-benzyl-9-[(2-methyloxolan-2-yl)methyl]purin-6-amine has a molecular weight of 323.40 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-9-[(2-methyloxolan-2-yl)methyl]purin-6-amine is sourced from PubChem (CID 170693033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).