1-N-(2-chloro-7H-purin-6-yl)-3-N,3-N-dimethylbenzene-1,3-diamine

C13H13ClN6 — CID 104787440

IUPAC1-N-(2-chloro-7H-purin-6-yl)-3-N,3-N-dimethylbenzene-1,3-diamine
SMILESCN(C)c1cccc(Nc2nc(Cl)nc3nc[nH]c23)c1
InChIInChI=1S/C13H13ClN6/c1-20(2)9-5-3-4-8(6-9)17-12-10-11(16-7-15-10)18-13(14)19-12/h3-7H,1-2H3,(H2,15,16,17,18,19)
InChIKeyFASSXBCTVULTFA-UHFFFAOYSA-N
MW288.74 g/mol
LogP2.82
Rot. Bonds3

About 1-N-(2-chloro-7H-purin-6-yl)-3-N,3-N-dimethylbenzene-1,3-diamine

1-N-(2-chloro-7H-purin-6-yl)-3-N,3-N-dimethylbenzene-1,3-diamine (PubChem CID 104787440) has the molecular formula C13H13ClN6 and a molecular weight of 288.74 g/mol. Its IUPAC name is 1-N-(2-chloro-7H-purin-6-yl)-3-N,3-N-dimethylbenzene-1,3-diamine.

Molecular Properties

Compound Name1-N-(2-chloro-7H-purin-6-yl)-3-N,3-N-dimethylbenzene-1,3-diamine
PubChem CID104787440
Molecular FormulaC13H13ClN6
Molecular Weight288.74 g/mol
Exact Mass288.09
IUPAC Name1-N-(2-chloro-7H-purin-6-yl)-3-N,3-N-dimethylbenzene-1,3-diamine
SMILESCN(C)c1cccc(Nc2nc(Cl)nc3nc[nH]c23)c1
InChIInChI=1S/C13H13ClN6/c1-20(2)9-5-3-4-8(6-9)17-12-10-11(16-7-15-10)18-13(14)19-12/h3-7H,1-2H3,(H2,15,16,17,18,19)
InChIKeyFASSXBCTVULTFA-UHFFFAOYSA-N
XLogP2.82
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.74
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-(3-propan-2-ylphenyl)-7H-purin-6-amine
CID 104787073
2-N-[3-(dimethylamino)phenyl]-7H-purine-2,6-diamine
CID 117084265
2-chloro-N-(3-chloro-4-fluorophenyl)-7H-purin-6-amine
CID 113442631
2-chloro-N-pyridin-4-yl-7H-purin-6-amine
CID 155102926
2-chloro-N-(4-chloro-3-methoxyphenyl)-7H-purin-6-amine
CID 107622624
2-chloro-N-(3-nitrophenyl)-7H-purin-6-amine;2,6-dichloro-7H-purine
CID 159255333
N-(2-bromophenyl)-2-chloro-7H-purin-6-amine
CID 25168953
4-[(2-chloro-7H-purin-6-yl)amino]benzene-1,2-dicarbonitrile
CID 107792395
N-(4-bromo-3-iodophenyl)-2-chloro-7H-purin-6-amine
CID 114261164
2-chloro-N-(4-propylphenyl)-7H-purin-6-amine
CID 104787158
2-chloro-N-[4-(trifluoromethyl)phenyl]-7H-purin-6-amine
CID 104787085
2-chloro-N-(2,4-dimethoxyphenyl)-7H-purin-6-amine
CID 104787098

Frequently Asked Questions

What is the IUPAC name of 1-N-(2-chloro-7H-purin-6-yl)-3-N,3-N-dimethylbenzene-1,3-diamine?
The IUPAC name of 1-N-(2-chloro-7H-purin-6-yl)-3-N,3-N-dimethylbenzene-1,3-diamine (CID 104787440) is 1-N-(2-chloro-7H-purin-6-yl)-3-N,3-N-dimethylbenzene-1,3-diamine.
What is the SMILES notation for 1-N-(2-chloro-7H-purin-6-yl)-3-N,3-N-dimethylbenzene-1,3-diamine?
The canonical SMILES for 1-N-(2-chloro-7H-purin-6-yl)-3-N,3-N-dimethylbenzene-1,3-diamine is CN(C)c1cccc(Nc2nc(Cl)nc3nc[nH]c23)c1.
What is the InChIKey of 1-N-(2-chloro-7H-purin-6-yl)-3-N,3-N-dimethylbenzene-1,3-diamine?
The InChIKey is FASSXBCTVULTFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN6/c1-20(2)9-5-3-4-8(6-9)17-12-10-11(16-7-15-10)18-13(14)19-12/h3-7H,1-2H3,(H2,15,16,17,18,19).
What are the key properties of 1-N-(2-chloro-7H-purin-6-yl)-3-N,3-N-dimethylbenzene-1,3-diamine?
1-N-(2-chloro-7H-purin-6-yl)-3-N,3-N-dimethylbenzene-1,3-diamine has a molecular weight of 288.74 g/mol, XLogP of 2.82, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(2-chloro-7H-purin-6-yl)-3-N,3-N-dimethylbenzene-1,3-diamine is sourced from PubChem (CID 104787440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).