2-chloro-N-(3-propan-2-ylphenyl)-7H-purin-6-amine

C14H14ClN5 — CID 104787073

IUPAC2-chloro-N-(3-propan-2-ylphenyl)-7H-purin-6-amine
SMILESCC(C)c1cccc(Nc2nc(Cl)nc3nc[nH]c23)c1
InChIInChI=1S/C14H14ClN5/c1-8(2)9-4-3-5-10(6-9)18-13-11-12(17-7-16-11)19-14(15)20-13/h3-8H,1-2H3,(H2,16,17,18,19,20)
InChIKeyQWTGTNGSDRQIFQ-UHFFFAOYSA-N
MW287.75 g/mol
LogP3.87
Rot. Bonds3

About 2-chloro-N-(3-propan-2-ylphenyl)-7H-purin-6-amine

2-chloro-N-(3-propan-2-ylphenyl)-7H-purin-6-amine (PubChem CID 104787073) has the molecular formula C14H14ClN5 and a molecular weight of 287.75 g/mol. Its IUPAC name is 2-chloro-N-(3-propan-2-ylphenyl)-7H-purin-6-amine.

Molecular Properties

Compound Name2-chloro-N-(3-propan-2-ylphenyl)-7H-purin-6-amine
PubChem CID104787073
Molecular FormulaC14H14ClN5
Molecular Weight287.75 g/mol
Exact Mass287.09
IUPAC Name2-chloro-N-(3-propan-2-ylphenyl)-7H-purin-6-amine
SMILESCC(C)c1cccc(Nc2nc(Cl)nc3nc[nH]c23)c1
InChIInChI=1S/C14H14ClN5/c1-8(2)9-4-3-5-10(6-9)18-13-11-12(17-7-16-11)19-14(15)20-13/h3-8H,1-2H3,(H2,16,17,18,19,20)
InChIKeyQWTGTNGSDRQIFQ-UHFFFAOYSA-N
XLogP3.87
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.75
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-N-(2-chloro-7H-purin-6-yl)-3-N,3-N-dimethylbenzene-1,3-diamine
CID 104787440
2-chloro-N-(3-chloro-4-fluorophenyl)-7H-purin-6-amine
CID 113442631
2-chloro-N-[1-(3-fluorophenyl)ethyl]-7H-purin-6-amine
CID 104697603
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
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-[1-(4-fluorophenyl)ethyl]-7H-purin-6-amine
CID 104697597
2-chloro-N-(4-propylphenyl)-7H-purin-6-amine
CID 104787158
2-chloro-6-methyl-N-(3-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 103320341
2-chloro-N-[4-(trifluoromethyl)phenyl]-7H-purin-6-amine
CID 104787085

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3-propan-2-ylphenyl)-7H-purin-6-amine?
The IUPAC name of 2-chloro-N-(3-propan-2-ylphenyl)-7H-purin-6-amine (CID 104787073) is 2-chloro-N-(3-propan-2-ylphenyl)-7H-purin-6-amine.
What is the SMILES notation for 2-chloro-N-(3-propan-2-ylphenyl)-7H-purin-6-amine?
The canonical SMILES for 2-chloro-N-(3-propan-2-ylphenyl)-7H-purin-6-amine is CC(C)c1cccc(Nc2nc(Cl)nc3nc[nH]c23)c1.
What is the InChIKey of 2-chloro-N-(3-propan-2-ylphenyl)-7H-purin-6-amine?
The InChIKey is QWTGTNGSDRQIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN5/c1-8(2)9-4-3-5-10(6-9)18-13-11-12(17-7-16-11)19-14(15)20-13/h3-8H,1-2H3,(H2,16,17,18,19,20).
What are the key properties of 2-chloro-N-(3-propan-2-ylphenyl)-7H-purin-6-amine?
2-chloro-N-(3-propan-2-ylphenyl)-7H-purin-6-amine has a molecular weight of 287.75 g/mol, XLogP of 3.87, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3-propan-2-ylphenyl)-7H-purin-6-amine is sourced from PubChem (CID 104787073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).