N-(3-chloro-2-fluorophenyl)-9-(5-ethynyloxolan-2-yl)purin-6-amine

C17H13ClFN5O — CID 151283073

IUPACN-(3-chloro-2-fluorophenyl)-9-(5-ethynyloxolan-2-yl)purin-6-amine
SMILESC#CC1CCC(n2cnc3c(Nc4cccc(Cl)c4F)ncnc32)O1
InChIInChI=1S/C17H13ClFN5O/c1-2-10-6-7-13(25-10)24-9-22-15-16(20-8-21-17(15)24)23-12-5-3-4-11(18)14(12)19/h1,3-5,8-10,13H,6-7H2,(H,20,21,23)
InChIKeyNYUSANRQKAWISQ-UHFFFAOYSA-N
MW357.78 g/mol
LogP3.67
Rot. Bonds3

About N-(3-chloro-2-fluorophenyl)-9-(5-ethynyloxolan-2-yl)purin-6-amine

N-(3-chloro-2-fluorophenyl)-9-(5-ethynyloxolan-2-yl)purin-6-amine (PubChem CID 151283073) has the molecular formula C17H13ClFN5O and a molecular weight of 357.78 g/mol. Its IUPAC name is N-(3-chloro-2-fluorophenyl)-9-(5-ethynyloxolan-2-yl)purin-6-amine.

Molecular Properties

Compound NameN-(3-chloro-2-fluorophenyl)-9-(5-ethynyloxolan-2-yl)purin-6-amine
PubChem CID151283073
Molecular FormulaC17H13ClFN5O
Molecular Weight357.78 g/mol
Exact Mass357.08
IUPAC NameN-(3-chloro-2-fluorophenyl)-9-(5-ethynyloxolan-2-yl)purin-6-amine
SMILESC#CC1CCC(n2cnc3c(Nc4cccc(Cl)c4F)ncnc32)O1
InChIInChI=1S/C17H13ClFN5O/c1-2-10-6-7-13(25-10)24-9-22-15-16(20-8-21-17(15)24)23-12-5-3-4-11(18)14(12)19/h1,3-5,8-10,13H,6-7H2,(H,20,21,23)
InChIKeyNYUSANRQKAWISQ-UHFFFAOYSA-N
XLogP3.67
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.78
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

9-cyclopropyl-N-(2,3-difluorophenyl)purin-6-amine
CID 154829307
[(2S,5R)-5-(6-hydrazinylpurin-9-yl)oxolan-2-yl]methanol
CID 135258315
N-(3-chloro-4-fluorophenyl)-9-cyclopropylpurin-6-amine
CID 154829347
[5-[6-(prop-2-ynylamino)purin-9-yl]oxolan-2-yl]methanol
CID 142808553
N-(2-chlorophenyl)-2-fluoro-9-(oxolan-2-yl)purin-6-amine
CID 146575044
[4-acetyloxy-5-[6-(4-chloro-2-fluoroanilino)purin-9-yl]-2-ethynyloxolan-3-yl] acetate
CID 23022907
2-bromo-N-(2,3-dichlorophenyl)-9-(oxolan-2-yl)purin-6-amine
CID 146574899
9-cyclopropyl-N-(2,6-dimethylphenyl)purin-6-amine
CID 163344743
N-(2,3-difluorophenyl)-2-fluoro-9-(oxolan-2-yl)purin-6-amine
CID 146574673
(2R,3S,4R,5R)-2-ethynyl-5-[6-(4-fluoro-2-methylanilino)purin-9-yl]oxolane-3,4-diol
CID 10177111
N-(2-chlorophenyl)-9-(oxolan-2-ylmethyl)purin-6-amine
CID 155799202
N-(3-chloro-2-fluorophenyl)-[1,3]dioxolo[4,5-g]quinazolin-8-amine
CID 138513770

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-fluorophenyl)-9-(5-ethynyloxolan-2-yl)purin-6-amine?
The IUPAC name of N-(3-chloro-2-fluorophenyl)-9-(5-ethynyloxolan-2-yl)purin-6-amine (CID 151283073) is N-(3-chloro-2-fluorophenyl)-9-(5-ethynyloxolan-2-yl)purin-6-amine.
What is the SMILES notation for N-(3-chloro-2-fluorophenyl)-9-(5-ethynyloxolan-2-yl)purin-6-amine?
The canonical SMILES for N-(3-chloro-2-fluorophenyl)-9-(5-ethynyloxolan-2-yl)purin-6-amine is C#CC1CCC(n2cnc3c(Nc4cccc(Cl)c4F)ncnc32)O1.
What is the InChIKey of N-(3-chloro-2-fluorophenyl)-9-(5-ethynyloxolan-2-yl)purin-6-amine?
The InChIKey is NYUSANRQKAWISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFN5O/c1-2-10-6-7-13(25-10)24-9-22-15-16(20-8-21-17(15)24)23-12-5-3-4-11(18)14(12)19/h1,3-5,8-10,13H,6-7H2,(H,20,21,23).
What are the key properties of N-(3-chloro-2-fluorophenyl)-9-(5-ethynyloxolan-2-yl)purin-6-amine?
N-(3-chloro-2-fluorophenyl)-9-(5-ethynyloxolan-2-yl)purin-6-amine has a molecular weight of 357.78 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-fluorophenyl)-9-(5-ethynyloxolan-2-yl)purin-6-amine is sourced from PubChem (CID 151283073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).