6-[(3,4-dichlorophenyl)methylamino]-9-[3-(methoxymethoxy)propyl]purine-2-carbonitrile

C18H18Cl2N6O2 — CID 24776684

IUPAC6-[(3,4-dichlorophenyl)methylamino]-9-[3-(methoxymethoxy)propyl]purine-2-carbonitrile
SMILESCOCOCCCn1cnc2c(NCc3ccc(Cl)c(Cl)c3)nc(C#N)nc21
InChIInChI=1S/C18H18Cl2N6O2/c1-27-11-28-6-2-5-26-10-23-16-17(24-15(8-21)25-18(16)26)22-9-12-3-4-13(19)14(20)7-12/h3-4,7,10H,2,5-6,9,11H2,1H3,(H,22,24,25)
InChIKeyIZXKZDIOOZXGPH-UHFFFAOYSA-N
MW421.29 g/mol
LogP3.63
Rot. Bonds9

About 6-[(3,4-dichlorophenyl)methylamino]-9-[3-(methoxymethoxy)propyl]purine-2-carbonitrile

6-[(3,4-dichlorophenyl)methylamino]-9-[3-(methoxymethoxy)propyl]purine-2-carbonitrile (PubChem CID 24776684) has the molecular formula C18H18Cl2N6O2 and a molecular weight of 421.29 g/mol. Its IUPAC name is 6-[(3,4-dichlorophenyl)methylamino]-9-[3-(methoxymethoxy)propyl]purine-2-carbonitrile.

Molecular Properties

Compound Name6-[(3,4-dichlorophenyl)methylamino]-9-[3-(methoxymethoxy)propyl]purine-2-carbonitrile
PubChem CID24776684
Molecular FormulaC18H18Cl2N6O2
Molecular Weight421.29 g/mol
Exact Mass420.09
IUPAC Name6-[(3,4-dichlorophenyl)methylamino]-9-[3-(methoxymethoxy)propyl]purine-2-carbonitrile
SMILESCOCOCCCn1cnc2c(NCc3ccc(Cl)c(Cl)c3)nc(C#N)nc21
InChIInChI=1S/C18H18Cl2N6O2/c1-27-11-28-6-2-5-26-10-23-16-17(24-15(8-21)25-18(16)26)22-9-12-3-4-13(19)14(20)7-12/h3-4,7,10H,2,5-6,9,11H2,1H3,(H,22,24,25)
InChIKeyIZXKZDIOOZXGPH-UHFFFAOYSA-N
XLogP3.63
TPSA97.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.29
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(3,4-dichlorophenyl)methylamino]-9-[3-(methoxymethoxy)propyl]purine-2-carbonitrile?
The IUPAC name of 6-[(3,4-dichlorophenyl)methylamino]-9-[3-(methoxymethoxy)propyl]purine-2-carbonitrile (CID 24776684) is 6-[(3,4-dichlorophenyl)methylamino]-9-[3-(methoxymethoxy)propyl]purine-2-carbonitrile.
What is the SMILES notation for 6-[(3,4-dichlorophenyl)methylamino]-9-[3-(methoxymethoxy)propyl]purine-2-carbonitrile?
The canonical SMILES for 6-[(3,4-dichlorophenyl)methylamino]-9-[3-(methoxymethoxy)propyl]purine-2-carbonitrile is COCOCCCn1cnc2c(NCc3ccc(Cl)c(Cl)c3)nc(C#N)nc21.
What is the InChIKey of 6-[(3,4-dichlorophenyl)methylamino]-9-[3-(methoxymethoxy)propyl]purine-2-carbonitrile?
The InChIKey is IZXKZDIOOZXGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N6O2/c1-27-11-28-6-2-5-26-10-23-16-17(24-15(8-21)25-18(16)26)22-9-12-3-4-13(19)14(20)7-12/h3-4,7,10H,2,5-6,9,11H2,1H3,(H,22,24,25).
What are the key properties of 6-[(3,4-dichlorophenyl)methylamino]-9-[3-(methoxymethoxy)propyl]purine-2-carbonitrile?
6-[(3,4-dichlorophenyl)methylamino]-9-[3-(methoxymethoxy)propyl]purine-2-carbonitrile has a molecular weight of 421.29 g/mol, XLogP of 3.63, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,4-dichlorophenyl)methylamino]-9-[3-(methoxymethoxy)propyl]purine-2-carbonitrile is sourced from PubChem (CID 24776684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).