6-[4-(dimethylamino)pyridin-1-ium-1-yl]-9-ethylpurin-2-amine

C14H18N7+ — CID 118602761

IUPAC6-[4-(dimethylamino)pyridin-1-ium-1-yl]-9-ethylpurin-2-amine
SMILESCCn1cnc2c(-[n+]3ccc(N(C)C)cc3)nc(N)nc21
InChIInChI=1S/C14H18N7/c1-4-20-9-16-11-12(20)17-14(15)18-13(11)21-7-5-10(6-8-21)19(2)3/h5-9H,4H2,1-3H3,(H2,15,17,18)/q+1
InChIKeyWWNCHKDNHBWRSR-UHFFFAOYSA-N
MW284.35 g/mol
LogP0.77
Rot. Bonds3

About 6-[4-(dimethylamino)pyridin-1-ium-1-yl]-9-ethylpurin-2-amine

6-[4-(dimethylamino)pyridin-1-ium-1-yl]-9-ethylpurin-2-amine (PubChem CID 118602761) has the molecular formula C14H18N7+ and a molecular weight of 284.35 g/mol. Its IUPAC name is 6-[4-(dimethylamino)pyridin-1-ium-1-yl]-9-ethylpurin-2-amine.

Molecular Properties

Compound Name6-[4-(dimethylamino)pyridin-1-ium-1-yl]-9-ethylpurin-2-amine
PubChem CID118602761
Molecular FormulaC14H18N7+
Molecular Weight284.35 g/mol
Exact Mass284.16
IUPAC Name6-[4-(dimethylamino)pyridin-1-ium-1-yl]-9-ethylpurin-2-amine
SMILESCCn1cnc2c(-[n+]3ccc(N(C)C)cc3)nc(N)nc21
InChIInChI=1S/C14H18N7/c1-4-20-9-16-11-12(20)17-14(15)18-13(11)21-7-5-10(6-8-21)19(2)3/h5-9H,4H2,1-3H3,(H2,15,17,18)/q+1
InChIKeyWWNCHKDNHBWRSR-UHFFFAOYSA-N
XLogP0.77
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(dimethylamino)pyridin-1-ium-1-yl]-9-ethylpurin-2-amine?
The IUPAC name of 6-[4-(dimethylamino)pyridin-1-ium-1-yl]-9-ethylpurin-2-amine (CID 118602761) is 6-[4-(dimethylamino)pyridin-1-ium-1-yl]-9-ethylpurin-2-amine.
What is the SMILES notation for 6-[4-(dimethylamino)pyridin-1-ium-1-yl]-9-ethylpurin-2-amine?
The canonical SMILES for 6-[4-(dimethylamino)pyridin-1-ium-1-yl]-9-ethylpurin-2-amine is CCn1cnc2c(-[n+]3ccc(N(C)C)cc3)nc(N)nc21.
What is the InChIKey of 6-[4-(dimethylamino)pyridin-1-ium-1-yl]-9-ethylpurin-2-amine?
The InChIKey is WWNCHKDNHBWRSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N7/c1-4-20-9-16-11-12(20)17-14(15)18-13(11)21-7-5-10(6-8-21)19(2)3/h5-9H,4H2,1-3H3,(H2,15,17,18)/q+1.
What are the key properties of 6-[4-(dimethylamino)pyridin-1-ium-1-yl]-9-ethylpurin-2-amine?
6-[4-(dimethylamino)pyridin-1-ium-1-yl]-9-ethylpurin-2-amine has a molecular weight of 284.35 g/mol, XLogP of 0.77, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(dimethylamino)pyridin-1-ium-1-yl]-9-ethylpurin-2-amine is sourced from PubChem (CID 118602761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).