N-(4-chloro-3-fluorophenyl)-9-(oxolan-2-ylmethyl)purin-6-amine

C16H15ClFN5O — CID 155799237

IUPACN-(4-chloro-3-fluorophenyl)-9-(oxolan-2-ylmethyl)purin-6-amine
SMILESFc1cc(Nc2ncnc3c2ncn3CC2CCCO2)ccc1Cl
InChIInChI=1S/C16H15ClFN5O/c17-12-4-3-10(6-13(12)18)22-15-14-16(20-8-19-15)23(9-21-14)7-11-2-1-5-24-11/h3-4,6,8-9,11H,1-2,5,7H2,(H,19,20,22)
InChIKeyKYWREPDNKHEWHI-UHFFFAOYSA-N
MW347.78 g/mol
LogP3.54
Rot. Bonds4

About N-(4-chloro-3-fluorophenyl)-9-(oxolan-2-ylmethyl)purin-6-amine

N-(4-chloro-3-fluorophenyl)-9-(oxolan-2-ylmethyl)purin-6-amine (PubChem CID 155799237) has the molecular formula C16H15ClFN5O and a molecular weight of 347.78 g/mol. Its IUPAC name is N-(4-chloro-3-fluorophenyl)-9-(oxolan-2-ylmethyl)purin-6-amine.

Molecular Properties

Compound NameN-(4-chloro-3-fluorophenyl)-9-(oxolan-2-ylmethyl)purin-6-amine
PubChem CID155799237
Molecular FormulaC16H15ClFN5O
Molecular Weight347.78 g/mol
Exact Mass347.09
IUPAC NameN-(4-chloro-3-fluorophenyl)-9-(oxolan-2-ylmethyl)purin-6-amine
SMILESFc1cc(Nc2ncnc3c2ncn3CC2CCCO2)ccc1Cl
InChIInChI=1S/C16H15ClFN5O/c17-12-4-3-10(6-13(12)18)22-15-14-16(20-8-19-15)23(9-21-14)7-11-2-1-5-24-11/h3-4,6,8-9,11H,1-2,5,7H2,(H,19,20,22)
InChIKeyKYWREPDNKHEWHI-UHFFFAOYSA-N
XLogP3.54
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.78
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-chlorophenyl)-9-(oxolan-2-ylmethyl)purin-6-amine
CID 155799203
N-(2-chlorophenyl)-9-(oxolan-2-ylmethyl)purin-6-amine
CID 155799202
N-[2-(4-fluorophenyl)ethyl]-9-(oxolan-2-ylmethyl)purin-6-amine
CID 163354368
N-(2,4-dimethoxyphenyl)-9-(oxolan-2-ylmethyl)purin-6-amine
CID 155799333
9-ethyl-N-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]purin-6-amine
CID 154775697
6-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-9-(oxolan-2-ylmethyl)purine
CID 163345104
9-ethyl-N-(3-ethylphenyl)purin-6-amine;2-propyloxolane
CID 165126933
6-[4-(5-fluoropyrimidin-4-yl)piperazin-1-yl]-9-(oxolan-2-ylmethyl)purine
CID 155799077
N-(3-chloro-4-fluorophenyl)-9-cyclopropylpurin-6-amine
CID 154829347
9-(oxolan-2-ylmethyl)-6-piperazin-1-ylpurine
CID 155941202
6-chloro-3-(4-chloro-3-fluorophenyl)-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine
CID 174207218
4-N-(3-chloro-4-fluorophenyl)-7-[[(2S)-oxolan-2-yl]methoxy]quinazoline-4,6-diamine
CID 66936744

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-fluorophenyl)-9-(oxolan-2-ylmethyl)purin-6-amine?
The IUPAC name of N-(4-chloro-3-fluorophenyl)-9-(oxolan-2-ylmethyl)purin-6-amine (CID 155799237) is N-(4-chloro-3-fluorophenyl)-9-(oxolan-2-ylmethyl)purin-6-amine.
What is the SMILES notation for N-(4-chloro-3-fluorophenyl)-9-(oxolan-2-ylmethyl)purin-6-amine?
The canonical SMILES for N-(4-chloro-3-fluorophenyl)-9-(oxolan-2-ylmethyl)purin-6-amine is Fc1cc(Nc2ncnc3c2ncn3CC2CCCO2)ccc1Cl.
What is the InChIKey of N-(4-chloro-3-fluorophenyl)-9-(oxolan-2-ylmethyl)purin-6-amine?
The InChIKey is KYWREPDNKHEWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFN5O/c17-12-4-3-10(6-13(12)18)22-15-14-16(20-8-19-15)23(9-21-14)7-11-2-1-5-24-11/h3-4,6,8-9,11H,1-2,5,7H2,(H,19,20,22).
What are the key properties of N-(4-chloro-3-fluorophenyl)-9-(oxolan-2-ylmethyl)purin-6-amine?
N-(4-chloro-3-fluorophenyl)-9-(oxolan-2-ylmethyl)purin-6-amine has a molecular weight of 347.78 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-fluorophenyl)-9-(oxolan-2-ylmethyl)purin-6-amine is sourced from PubChem (CID 155799237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).