N-[(1R)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-7H-purin-6-amine

C17H21N5O3 — CID 94432733

IUPACN-[(1R)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-7H-purin-6-amine
SMILESCOCCOc1ccc([C@@H](C)Nc2ncnc3nc[nH]c23)cc1OC
InChIInChI=1S/C17H21N5O3/c1-11(22-17-15-16(19-9-18-15)20-10-21-17)12-4-5-13(14(8-12)24-3)25-7-6-23-2/h4-5,8-11H,6-7H2,1-3H3,(H2,18,19,20,21,22)/t11-/m1/s1
InChIKeyJRPYOLJGFXCLQR-LLVKDONJSA-N
MW343.39 g/mol
LogP2.56
Rot. Bonds8

About N-[(1R)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-7H-purin-6-amine

N-[(1R)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-7H-purin-6-amine (PubChem CID 94432733) has the molecular formula C17H21N5O3 and a molecular weight of 343.39 g/mol. Its IUPAC name is N-[(1R)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-7H-purin-6-amine.

Molecular Properties

Compound NameN-[(1R)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-7H-purin-6-amine
PubChem CID94432733
Molecular FormulaC17H21N5O3
Molecular Weight343.39 g/mol
Exact Mass343.16
IUPAC NameN-[(1R)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-7H-purin-6-amine
SMILESCOCCOc1ccc([C@@H](C)Nc2ncnc3nc[nH]c23)cc1OC
InChIInChI=1S/C17H21N5O3/c1-11(22-17-15-16(19-9-18-15)20-10-21-17)12-4-5-13(14(8-12)24-3)25-7-6-23-2/h4-5,8-11H,6-7H2,1-3H3,(H2,18,19,20,21,22)/t11-/m1/s1
InChIKeyJRPYOLJGFXCLQR-LLVKDONJSA-N
XLogP2.56
TPSA94.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-7H-purin-6-amine?
The IUPAC name of N-[(1R)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-7H-purin-6-amine (CID 94432733) is N-[(1R)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-7H-purin-6-amine.
What is the SMILES notation for N-[(1R)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-7H-purin-6-amine?
The canonical SMILES for N-[(1R)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-7H-purin-6-amine is COCCOc1ccc([C@@H](C)Nc2ncnc3nc[nH]c23)cc1OC.
What is the InChIKey of N-[(1R)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-7H-purin-6-amine?
The InChIKey is JRPYOLJGFXCLQR-LLVKDONJSA-N. The full InChI is InChI=1S/C17H21N5O3/c1-11(22-17-15-16(19-9-18-15)20-10-21-17)12-4-5-13(14(8-12)24-3)25-7-6-23-2/h4-5,8-11H,6-7H2,1-3H3,(H2,18,19,20,21,22)/t11-/m1/s1.
What are the key properties of N-[(1R)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-7H-purin-6-amine?
N-[(1R)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-7H-purin-6-amine has a molecular weight of 343.39 g/mol, XLogP of 2.56, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-7H-purin-6-amine is sourced from PubChem (CID 94432733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).