9-(2-chloroethyl)-2-N-(pyridin-4-ylmethyl)purine-2,6-diamine

C13H14ClN7 — CID 66868049

IUPAC9-(2-chloroethyl)-2-N-(pyridin-4-ylmethyl)purine-2,6-diamine
SMILESNc1nc(NCc2ccncc2)nc2c1ncn2CCCl
InChIInChI=1S/C13H14ClN7/c14-3-6-21-8-18-10-11(15)19-13(20-12(10)21)17-7-9-1-4-16-5-2-9/h1-2,4-5,8H,3,6-7H2,(H3,15,17,19,20)
InChIKeyVMRQPIPIPGDQBF-UHFFFAOYSA-N
MW303.76 g/mol
LogP1.65
Rot. Bonds5

About 9-(2-chloroethyl)-2-N-(pyridin-4-ylmethyl)purine-2,6-diamine

9-(2-chloroethyl)-2-N-(pyridin-4-ylmethyl)purine-2,6-diamine (PubChem CID 66868049) has the molecular formula C13H14ClN7 and a molecular weight of 303.76 g/mol. Its IUPAC name is 9-(2-chloroethyl)-2-N-(pyridin-4-ylmethyl)purine-2,6-diamine.

Molecular Properties

Compound Name9-(2-chloroethyl)-2-N-(pyridin-4-ylmethyl)purine-2,6-diamine
PubChem CID66868049
Molecular FormulaC13H14ClN7
Molecular Weight303.76 g/mol
Exact Mass303.10
IUPAC Name9-(2-chloroethyl)-2-N-(pyridin-4-ylmethyl)purine-2,6-diamine
SMILESNc1nc(NCc2ccncc2)nc2c1ncn2CCCl
InChIInChI=1S/C13H14ClN7/c14-3-6-21-8-18-10-11(15)19-13(20-12(10)21)17-7-9-1-4-16-5-2-9/h1-2,4-5,8H,3,6-7H2,(H3,15,17,19,20)
InChIKeyVMRQPIPIPGDQBF-UHFFFAOYSA-N
XLogP1.65
TPSA94.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.76
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-N-benzyl-9-prop-2-ynylpurine-2,6-diamine
CID 140535355
9-benzyl-2-N-(2-phenylethyl)purine-2,6-diamine
CID 18332703
9-benzyl-2-N-propylpurine-2,6-diamine
CID 18332707
6-chloro-2-N-(pyridin-4-ylmethyl)-1,3,5-triazine-2,4-diamine
CID 80773536
9-propan-2-yl-2-N-(pyridin-3-ylmethyl)purine-2,6-diamine
CID 117088690
9-benzyl-2-N-phenylpurine-2,6-diamine
CID 18332798
2-(2-phenylethylsulfanyl)-9-(3-pyridin-4-ylpropyl)purin-6-amine
CID 69336152
2-N-[4-(trifluoromethyl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
CID 117091514
methyl 4-[[6-amino-2-(ethylamino)purin-9-yl]methyl]benzoate
CID 138700928
1-(pyridin-4-ylmethyl)benzimidazol-4-amine
CID 59428629
9-propylpurine-2,6-diamine;dihydrochloride
CID 141031131
9-benzyl-2-N-butan-2-ylpurine-2,6-diamine
CID 18332812

Frequently Asked Questions

What is the IUPAC name of 9-(2-chloroethyl)-2-N-(pyridin-4-ylmethyl)purine-2,6-diamine?
The IUPAC name of 9-(2-chloroethyl)-2-N-(pyridin-4-ylmethyl)purine-2,6-diamine (CID 66868049) is 9-(2-chloroethyl)-2-N-(pyridin-4-ylmethyl)purine-2,6-diamine.
What is the SMILES notation for 9-(2-chloroethyl)-2-N-(pyridin-4-ylmethyl)purine-2,6-diamine?
The canonical SMILES for 9-(2-chloroethyl)-2-N-(pyridin-4-ylmethyl)purine-2,6-diamine is Nc1nc(NCc2ccncc2)nc2c1ncn2CCCl.
What is the InChIKey of 9-(2-chloroethyl)-2-N-(pyridin-4-ylmethyl)purine-2,6-diamine?
The InChIKey is VMRQPIPIPGDQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN7/c14-3-6-21-8-18-10-11(15)19-13(20-12(10)21)17-7-9-1-4-16-5-2-9/h1-2,4-5,8H,3,6-7H2,(H3,15,17,19,20).
What are the key properties of 9-(2-chloroethyl)-2-N-(pyridin-4-ylmethyl)purine-2,6-diamine?
9-(2-chloroethyl)-2-N-(pyridin-4-ylmethyl)purine-2,6-diamine has a molecular weight of 303.76 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-chloroethyl)-2-N-(pyridin-4-ylmethyl)purine-2,6-diamine is sourced from PubChem (CID 66868049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).