N-[(4-chlorophenyl)methyl]-7H-purin-6-amine

C12H10ClN5 — CID 977087

IUPACN-[(4-chlorophenyl)methyl]-7H-purin-6-amine
SMILESClc1ccc(CNc2ncnc3nc[nH]c23)cc1
InChIInChI=1S/C12H10ClN5/c13-9-3-1-8(2-4-9)5-14-11-10-12(16-6-15-10)18-7-17-11/h1-4,6-7H,5H2,(H2,14,15,16,17,18)
InChIKeyPWBBVABVBNINRX-UHFFFAOYSA-N
MW259.70 g/mol
LogP2.62
Rot. Bonds3

About N-[(4-chlorophenyl)methyl]-7H-purin-6-amine

N-[(4-chlorophenyl)methyl]-7H-purin-6-amine (PubChem CID 977087) has the molecular formula C12H10ClN5 and a molecular weight of 259.70 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-7H-purin-6-amine.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-7H-purin-6-amine
PubChem CID977087
Molecular FormulaC12H10ClN5
Molecular Weight259.70 g/mol
Exact Mass259.06
IUPAC NameN-[(4-chlorophenyl)methyl]-7H-purin-6-amine
SMILESClc1ccc(CNc2ncnc3nc[nH]c23)cc1
InChIInChI=1S/C12H10ClN5/c13-9-3-1-8(2-4-9)5-14-11-10-12(16-6-15-10)18-7-17-11/h1-4,6-7H,5H2,(H2,14,15,16,17,18)
InChIKeyPWBBVABVBNINRX-UHFFFAOYSA-N
XLogP2.62
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.70
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Benzylaminopurine
CID 62389
Arprinocid
CID 41574
9-(2-phenylethyl)-9H-purin-6-amine
CID 309375
N-(2-phenylethyl)-9H-purin-6-amine
CID 756669
6-(4-(4-(4-chlorophenyl)piperidin-4-yl)phenyl)-9H-purine
CID 16122633
N6-Benzyl-9H-purine-2,6-diamine
CID 16409607
9-(Phenylmethyl)-9H-purin-6-amine
CID 20262
8-phenyl-9H-purin-6-amine
CID 309461
2-(6-chloropyridin-3-yl)-1H-1,3-benzodiazole
CID 1488390
8-Benzyl-9H-purine-2,6-diamine
CID 457735
6-(4-chlorophenyl)-7-methyl-5H-pyrrolo[2,3-b]pyrazine
CID 6538792
Aloisine B
CID 6538793

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-7H-purin-6-amine?
The IUPAC name of N-[(4-chlorophenyl)methyl]-7H-purin-6-amine (CID 977087) is N-[(4-chlorophenyl)methyl]-7H-purin-6-amine.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-7H-purin-6-amine?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-7H-purin-6-amine is Clc1ccc(CNc2ncnc3nc[nH]c23)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-7H-purin-6-amine?
The InChIKey is PWBBVABVBNINRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN5/c13-9-3-1-8(2-4-9)5-14-11-10-12(16-6-15-10)18-7-17-11/h1-4,6-7H,5H2,(H2,14,15,16,17,18).
What are the key properties of N-[(4-chlorophenyl)methyl]-7H-purin-6-amine?
N-[(4-chlorophenyl)methyl]-7H-purin-6-amine has a molecular weight of 259.70 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-7H-purin-6-amine is sourced from PubChem (CID 977087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).