N-(2-chloro-7-ethylpurin-6-yl)-N',N'-dimethylpropane-1,3-diamine

C12H19ClN6 — CID 82460256

IUPACN-(2-chloro-7-ethylpurin-6-yl)-N',N'-dimethylpropane-1,3-diamine
SMILESCCn1cnc2nc(Cl)nc(NCCCN(C)C)c21
InChIInChI=1S/C12H19ClN6/c1-4-19-8-15-11-9(19)10(16-12(13)17-11)14-6-5-7-18(2)3/h8H,4-7H2,1-3H3,(H,14,16,17)
InChIKeyUELAVONLJFMXGO-UHFFFAOYSA-N
MW282.78 g/mol
LogP1.86
Rot. Bonds6

About N-(2-chloro-7-ethylpurin-6-yl)-N',N'-dimethylpropane-1,3-diamine

N-(2-chloro-7-ethylpurin-6-yl)-N',N'-dimethylpropane-1,3-diamine (PubChem CID 82460256) has the molecular formula C12H19ClN6 and a molecular weight of 282.78 g/mol. Its IUPAC name is N-(2-chloro-7-ethylpurin-6-yl)-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-(2-chloro-7-ethylpurin-6-yl)-N',N'-dimethylpropane-1,3-diamine
PubChem CID82460256
Molecular FormulaC12H19ClN6
Molecular Weight282.78 g/mol
Exact Mass282.14
IUPAC NameN-(2-chloro-7-ethylpurin-6-yl)-N',N'-dimethylpropane-1,3-diamine
SMILESCCn1cnc2nc(Cl)nc(NCCCN(C)C)c21
InChIInChI=1S/C12H19ClN6/c1-4-19-8-15-11-9(19)10(16-12(13)17-11)14-6-5-7-18(2)3/h8H,4-7H2,1-3H3,(H,14,16,17)
InChIKeyUELAVONLJFMXGO-UHFFFAOYSA-N
XLogP1.86
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.78
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-cyclopropyl-7-ethylpurin-6-amine
CID 82460237
N-(2-chloro-7H-purin-6-yl)-N',N'-dimethylpropane-1,3-diamine
CID 104697478
2-chloro-N-pentyl-7-propan-2-ylpurin-6-amine
CID 82460304
N-(2-chloro-5-fluoropyrimidin-4-yl)-N',N'-dimethylpropane-1,3-diamine
CID 79081639
2-chloro-N,7-bis(2-methylpropyl)purin-6-amine
CID 82460374
2-chloro-7-cyclopentyl-N-pentylpurin-6-amine
CID 82460484
N-(3,6-dichloro-1,2,4-triazin-5-yl)-N',N'-dimethylpropane-1,3-diamine
CID 81036688
2-chloro-7-methyl-N-(4-pyrrolidin-1-ylbutyl)purin-6-amine
CID 82460201
3-[(2-chloro-7-cyclopentylpurin-6-yl)amino]propan-1-ol
CID 82460488
N-(1-ethylimidazol-2-yl)-N',N'-dimethylpropane-1,3-diamine
CID 62138038
N-(2-chloro-5-fluoropyrimidin-4-yl)-N',N'-dimethylbutane-1,4-diamine
CID 79081851
N-(2-chloro-6,7-dimethoxyquinazolin-4-yl)-N',N'-dimethylbutane-1,4-diamine
CID 22692934

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-7-ethylpurin-6-yl)-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-(2-chloro-7-ethylpurin-6-yl)-N',N'-dimethylpropane-1,3-diamine (CID 82460256) is N-(2-chloro-7-ethylpurin-6-yl)-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-(2-chloro-7-ethylpurin-6-yl)-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-(2-chloro-7-ethylpurin-6-yl)-N',N'-dimethylpropane-1,3-diamine is CCn1cnc2nc(Cl)nc(NCCCN(C)C)c21.
What is the InChIKey of N-(2-chloro-7-ethylpurin-6-yl)-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is UELAVONLJFMXGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN6/c1-4-19-8-15-11-9(19)10(16-12(13)17-11)14-6-5-7-18(2)3/h8H,4-7H2,1-3H3,(H,14,16,17).
What are the key properties of N-(2-chloro-7-ethylpurin-6-yl)-N',N'-dimethylpropane-1,3-diamine?
N-(2-chloro-7-ethylpurin-6-yl)-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 282.78 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-7-ethylpurin-6-yl)-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 82460256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).