N-[3-[5-chloro-2-methoxy-4-methyl-3-(5-methylsulfonyl-3-pyridinyl)phenyl]propyl]-7H-purin-6-amine

C22H23ClN6O3S — CID 88540414

IUPACN-[3-[5-chloro-2-methoxy-4-methyl-3-(5-methylsulfonyl-3-pyridinyl)phenyl]propyl]-7H-purin-6-amine
SMILESCOc1c(CCCNc2ncnc3nc[nH]c23)cc(Cl)c(C)c1-c1cncc(S(C)(=O)=O)c1
InChIInChI=1S/C22H23ClN6O3S/c1-13-17(23)8-14(5-4-6-25-21-19-22(27-11-26-19)29-12-28-21)20(32-2)18(13)15-7-16(10-24-9-15)33(3,30)31/h7-12H,4-6H2,1-3H3,(H2,25,26,27,28,29)
InChIKeyJEDXGJQHXTUWQU-UHFFFAOYSA-N
MW486.99 g/mol
LogP3.83
Rot. Bonds8

About N-[3-[5-chloro-2-methoxy-4-methyl-3-(5-methylsulfonyl-3-pyridinyl)phenyl]propyl]-7H-purin-6-amine

N-[3-[5-chloro-2-methoxy-4-methyl-3-(5-methylsulfonyl-3-pyridinyl)phenyl]propyl]-7H-purin-6-amine (PubChem CID 88540414) has the molecular formula C22H23ClN6O3S and a molecular weight of 486.99 g/mol. Its IUPAC name is N-[3-[5-chloro-2-methoxy-4-methyl-3-(5-methylsulfonyl-3-pyridinyl)phenyl]propyl]-7H-purin-6-amine.

Molecular Properties

Compound NameN-[3-[5-chloro-2-methoxy-4-methyl-3-(5-methylsulfonyl-3-pyridinyl)phenyl]propyl]-7H-purin-6-amine
PubChem CID88540414
Molecular FormulaC22H23ClN6O3S
Molecular Weight486.99 g/mol
Exact Mass486.12
IUPAC NameN-[3-[5-chloro-2-methoxy-4-methyl-3-(5-methylsulfonyl-3-pyridinyl)phenyl]propyl]-7H-purin-6-amine
SMILESCOc1c(CCCNc2ncnc3nc[nH]c23)cc(Cl)c(C)c1-c1cncc(S(C)(=O)=O)c1
InChIInChI=1S/C22H23ClN6O3S/c1-13-17(23)8-14(5-4-6-25-21-19-22(27-11-26-19)29-12-28-21)20(32-2)18(13)15-7-16(10-24-9-15)33(3,30)31/h7-12H,4-6H2,1-3H3,(H2,25,26,27,28,29)
InChIKeyJEDXGJQHXTUWQU-UHFFFAOYSA-N
XLogP3.83
TPSA122.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.99
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[3-[5-chloro-2-methoxy-4-methyl-3-(5-methylsulfonyl-3-pyridinyl)phenyl]propyl]-7H-purin-6-amine?
The IUPAC name of N-[3-[5-chloro-2-methoxy-4-methyl-3-(5-methylsulfonyl-3-pyridinyl)phenyl]propyl]-7H-purin-6-amine (CID 88540414) is N-[3-[5-chloro-2-methoxy-4-methyl-3-(5-methylsulfonyl-3-pyridinyl)phenyl]propyl]-7H-purin-6-amine.
What is the SMILES notation for N-[3-[5-chloro-2-methoxy-4-methyl-3-(5-methylsulfonyl-3-pyridinyl)phenyl]propyl]-7H-purin-6-amine?
The canonical SMILES for N-[3-[5-chloro-2-methoxy-4-methyl-3-(5-methylsulfonyl-3-pyridinyl)phenyl]propyl]-7H-purin-6-amine is COc1c(CCCNc2ncnc3nc[nH]c23)cc(Cl)c(C)c1-c1cncc(S(C)(=O)=O)c1.
What is the InChIKey of N-[3-[5-chloro-2-methoxy-4-methyl-3-(5-methylsulfonyl-3-pyridinyl)phenyl]propyl]-7H-purin-6-amine?
The InChIKey is JEDXGJQHXTUWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN6O3S/c1-13-17(23)8-14(5-4-6-25-21-19-22(27-11-26-19)29-12-28-21)20(32-2)18(13)15-7-16(10-24-9-15)33(3,30)31/h7-12H,4-6H2,1-3H3,(H2,25,26,27,28,29).
What are the key properties of N-[3-[5-chloro-2-methoxy-4-methyl-3-(5-methylsulfonyl-3-pyridinyl)phenyl]propyl]-7H-purin-6-amine?
N-[3-[5-chloro-2-methoxy-4-methyl-3-(5-methylsulfonyl-3-pyridinyl)phenyl]propyl]-7H-purin-6-amine has a molecular weight of 486.99 g/mol, XLogP of 3.83, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-chloro-2-methoxy-4-methyl-3-(5-methylsulfonyl-3-pyridinyl)phenyl]propyl]-7H-purin-6-amine is sourced from PubChem (CID 88540414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).