N-[(2-amino-6-chlorophenyl)methyl]-7H-purin-6-amine

C12H11ClN6 — CID 69242166

IUPACN-[(2-amino-6-chlorophenyl)methyl]-7H-purin-6-amine
SMILESNc1cccc(Cl)c1CNc1ncnc2nc[nH]c12
InChIInChI=1S/C12H11ClN6/c13-8-2-1-3-9(14)7(8)4-15-11-10-12(17-5-16-10)19-6-18-11/h1-3,5-6H,4,14H2,(H2,15,16,17,18,19)
InChIKeyZJTRLXXRFINXKP-UHFFFAOYSA-N
MW274.72 g/mol
LogP2.20
Rot. Bonds3

About N-[(2-amino-6-chlorophenyl)methyl]-7H-purin-6-amine

N-[(2-amino-6-chlorophenyl)methyl]-7H-purin-6-amine (PubChem CID 69242166) has the molecular formula C12H11ClN6 and a molecular weight of 274.72 g/mol. Its IUPAC name is N-[(2-amino-6-chlorophenyl)methyl]-7H-purin-6-amine.

Molecular Properties

Compound NameN-[(2-amino-6-chlorophenyl)methyl]-7H-purin-6-amine
PubChem CID69242166
Molecular FormulaC12H11ClN6
Molecular Weight274.72 g/mol
Exact Mass274.07
IUPAC NameN-[(2-amino-6-chlorophenyl)methyl]-7H-purin-6-amine
SMILESNc1cccc(Cl)c1CNc1ncnc2nc[nH]c12
InChIInChI=1S/C12H11ClN6/c13-8-2-1-3-9(14)7(8)4-15-11-10-12(17-5-16-10)19-6-18-11/h1-3,5-6H,4,14H2,(H2,15,16,17,18,19)
InChIKeyZJTRLXXRFINXKP-UHFFFAOYSA-N
XLogP2.20
TPSA92.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.72
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(7H-purin-6-ylamino)methyl]benzene-1,3-diol
CID 69242881
N-[(2,6-difluorophenyl)methyl]-7H-purin-6-amine
CID 69240317
3-chloro-2-(7H-purin-6-ylsulfanylmethyl)aniline
CID 63746301
3-iodo-2-[(7H-purin-6-ylamino)methyl]phenol
CID 69243142
5-chloro-2-[(7H-purin-6-ylamino)methyl]benzene-1,3-diol
CID 69243386
N-(furan-2-ylmethyl)-7H-purin-6-amine;urea
CID 68661345
N-[(2-amino-3-propan-2-ylphenyl)methyl]-7H-purin-6-amine
CID 67542477
(8-chloro-2-phenylquinolin-3-yl)methanamine;N-[(8-chloro-2-phenylquinolin-3-yl)methyl]-7H-purin-6-amine
CID 159074469
N-(furan-2-ylmethyl)-7H-purin-6-amine;propan-2-one
CID 141179189
N-[(4-propan-2-ylphenyl)methyl]-7H-purin-6-amine
CID 61397737
N-[(3-methylsulfanylphenyl)methyl]-7H-purin-6-amine
CID 39840813
4-amino-2-[(7H-purin-6-ylamino)methyl]phenol
CID 60874727

Frequently Asked Questions

What is the IUPAC name of N-[(2-amino-6-chlorophenyl)methyl]-7H-purin-6-amine?
The IUPAC name of N-[(2-amino-6-chlorophenyl)methyl]-7H-purin-6-amine (CID 69242166) is N-[(2-amino-6-chlorophenyl)methyl]-7H-purin-6-amine.
What is the SMILES notation for N-[(2-amino-6-chlorophenyl)methyl]-7H-purin-6-amine?
The canonical SMILES for N-[(2-amino-6-chlorophenyl)methyl]-7H-purin-6-amine is Nc1cccc(Cl)c1CNc1ncnc2nc[nH]c12.
What is the InChIKey of N-[(2-amino-6-chlorophenyl)methyl]-7H-purin-6-amine?
The InChIKey is ZJTRLXXRFINXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN6/c13-8-2-1-3-9(14)7(8)4-15-11-10-12(17-5-16-10)19-6-18-11/h1-3,5-6H,4,14H2,(H2,15,16,17,18,19).
What are the key properties of N-[(2-amino-6-chlorophenyl)methyl]-7H-purin-6-amine?
N-[(2-amino-6-chlorophenyl)methyl]-7H-purin-6-amine has a molecular weight of 274.72 g/mol, XLogP of 2.20, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-amino-6-chlorophenyl)methyl]-7H-purin-6-amine is sourced from PubChem (CID 69242166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).