2-chloro-9-propan-2-yl-N-pyrimidin-5-ylpurin-6-amine

C12H12ClN7 — CID 71517520

IUPAC2-chloro-9-propan-2-yl-N-pyrimidin-5-ylpurin-6-amine
SMILESCC(C)n1cnc2c(Nc3cncnc3)nc(Cl)nc21
InChIInChI=1S/C12H12ClN7/c1-7(2)20-6-16-9-10(18-12(13)19-11(9)20)17-8-3-14-5-15-4-8/h3-7H,1-2H3,(H,17,18,19)
InChIKeyFWFMLCFXVACEPD-UHFFFAOYSA-N
MW289.73 g/mol
LogP2.59
Rot. Bonds3

About 2-chloro-9-propan-2-yl-N-pyrimidin-5-ylpurin-6-amine

2-chloro-9-propan-2-yl-N-pyrimidin-5-ylpurin-6-amine (PubChem CID 71517520) has the molecular formula C12H12ClN7 and a molecular weight of 289.73 g/mol. Its IUPAC name is 2-chloro-9-propan-2-yl-N-pyrimidin-5-ylpurin-6-amine.

Molecular Properties

Compound Name2-chloro-9-propan-2-yl-N-pyrimidin-5-ylpurin-6-amine
PubChem CID71517520
Molecular FormulaC12H12ClN7
Molecular Weight289.73 g/mol
Exact Mass289.08
IUPAC Name2-chloro-9-propan-2-yl-N-pyrimidin-5-ylpurin-6-amine
SMILESCC(C)n1cnc2c(Nc3cncnc3)nc(Cl)nc21
InChIInChI=1S/C12H12ClN7/c1-7(2)20-6-16-9-10(18-12(13)19-11(9)20)17-8-3-14-5-15-4-8/h3-7H,1-2H3,(H,17,18,19)
InChIKeyFWFMLCFXVACEPD-UHFFFAOYSA-N
XLogP2.59
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.73
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-chloro-9-methyl-9H-purine
CID 7147173
6-(piperazin-1-yl)-9-propyl-9H-purine
CID 46228441
N2-[(1S)-1-(5-Fluoropyrimidin-2-yl)ethyl]-N4-(1-methyl-1H-imidazol-4-yl)pteridine-2,4-diamine
CID 68254533
Dimethylaminopurine
CID 4312426
(2R)-2-[[9-propan-2-yl-6-(pyrimidin-5-ylamino)purin-2-yl]amino]butan-1-ol
CID 71518204
(2S)-2-[[9-propan-2-yl-6-(pyrimidin-5-ylamino)purin-2-yl]amino]butan-1-ol
CID 71518205
(2R)-3-methyl-2-[[9-propan-2-yl-6-(pyrimidin-5-ylamino)purin-2-yl]amino]butan-1-ol
CID 71518206
(2S)-3-methyl-2-[[9-propan-2-yl-6-(pyrimidin-5-ylamino)purin-2-yl]amino]butan-1-ol
CID 71518207
9-propan-2-yl-2-N,6-N-di(pyrimidin-5-yl)purine-2,6-diamine
CID 71518533
2-[9-Propan-2-yl-6-(pyrimidin-5-ylamino)purin-8-yl]propane-1,3-diol
CID 71717351
2-Methyl-2-[9-propan-2-yl-6-(pyrimidin-4-ylamino)purin-2-yl]propan-1-ol
CID 71717942
2-Methyl-2-[9-propan-2-yl-6-(pyrimidin-5-ylamino)purin-2-yl]propan-1-ol
CID 71719167

Frequently Asked Questions

What is the IUPAC name of 2-chloro-9-propan-2-yl-N-pyrimidin-5-ylpurin-6-amine?
The IUPAC name of 2-chloro-9-propan-2-yl-N-pyrimidin-5-ylpurin-6-amine (CID 71517520) is 2-chloro-9-propan-2-yl-N-pyrimidin-5-ylpurin-6-amine.
What is the SMILES notation for 2-chloro-9-propan-2-yl-N-pyrimidin-5-ylpurin-6-amine?
The canonical SMILES for 2-chloro-9-propan-2-yl-N-pyrimidin-5-ylpurin-6-amine is CC(C)n1cnc2c(Nc3cncnc3)nc(Cl)nc21.
What is the InChIKey of 2-chloro-9-propan-2-yl-N-pyrimidin-5-ylpurin-6-amine?
The InChIKey is FWFMLCFXVACEPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN7/c1-7(2)20-6-16-9-10(18-12(13)19-11(9)20)17-8-3-14-5-15-4-8/h3-7H,1-2H3,(H,17,18,19).
What are the key properties of 2-chloro-9-propan-2-yl-N-pyrimidin-5-ylpurin-6-amine?
2-chloro-9-propan-2-yl-N-pyrimidin-5-ylpurin-6-amine has a molecular weight of 289.73 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-9-propan-2-yl-N-pyrimidin-5-ylpurin-6-amine is sourced from PubChem (CID 71517520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).