N-[1-[5-fluoro-2-methoxy-4-methyl-3-(2-methylpyrazol-3-yl)phenyl]ethyl]-7H-purin-6-amine

C19H20FN7O — CID 88536181

IUPACN-[1-[5-fluoro-2-methoxy-4-methyl-3-(2-methylpyrazol-3-yl)phenyl]ethyl]-7H-purin-6-amine
SMILESCOc1c(C(C)Nc2ncnc3nc[nH]c23)cc(F)c(C)c1-c1ccnn1C
InChIInChI=1S/C19H20FN7O/c1-10-13(20)7-12(17(28-4)15(10)14-5-6-25-27(14)3)11(2)26-19-16-18(22-8-21-16)23-9-24-19/h5-9,11H,1-4H3,(H2,21,22,23,24,26)
InChIKeyUJYWWZUFRUYDPZ-UHFFFAOYSA-N
MW381.42 g/mol
LogP3.38
Rot. Bonds5

About N-[1-[5-fluoro-2-methoxy-4-methyl-3-(2-methylpyrazol-3-yl)phenyl]ethyl]-7H-purin-6-amine

N-[1-[5-fluoro-2-methoxy-4-methyl-3-(2-methylpyrazol-3-yl)phenyl]ethyl]-7H-purin-6-amine (PubChem CID 88536181) has the molecular formula C19H20FN7O and a molecular weight of 381.42 g/mol. Its IUPAC name is N-[1-[5-fluoro-2-methoxy-4-methyl-3-(2-methylpyrazol-3-yl)phenyl]ethyl]-7H-purin-6-amine.

Molecular Properties

Compound NameN-[1-[5-fluoro-2-methoxy-4-methyl-3-(2-methylpyrazol-3-yl)phenyl]ethyl]-7H-purin-6-amine
PubChem CID88536181
Molecular FormulaC19H20FN7O
Molecular Weight381.42 g/mol
Exact Mass381.17
IUPAC NameN-[1-[5-fluoro-2-methoxy-4-methyl-3-(2-methylpyrazol-3-yl)phenyl]ethyl]-7H-purin-6-amine
SMILESCOc1c(C(C)Nc2ncnc3nc[nH]c23)cc(F)c(C)c1-c1ccnn1C
InChIInChI=1S/C19H20FN7O/c1-10-13(20)7-12(17(28-4)15(10)14-5-6-25-27(14)3)11(2)26-19-16-18(22-8-21-16)23-9-24-19/h5-9,11H,1-4H3,(H2,21,22,23,24,26)
InChIKeyUJYWWZUFRUYDPZ-UHFFFAOYSA-N
XLogP3.38
TPSA93.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.42
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[5-fluoro-2-methoxy-4-methyl-3-(2-methylpyrazol-3-yl)phenyl]ethyl]-7H-purin-6-amine?
The IUPAC name of N-[1-[5-fluoro-2-methoxy-4-methyl-3-(2-methylpyrazol-3-yl)phenyl]ethyl]-7H-purin-6-amine (CID 88536181) is N-[1-[5-fluoro-2-methoxy-4-methyl-3-(2-methylpyrazol-3-yl)phenyl]ethyl]-7H-purin-6-amine.
What is the SMILES notation for N-[1-[5-fluoro-2-methoxy-4-methyl-3-(2-methylpyrazol-3-yl)phenyl]ethyl]-7H-purin-6-amine?
The canonical SMILES for N-[1-[5-fluoro-2-methoxy-4-methyl-3-(2-methylpyrazol-3-yl)phenyl]ethyl]-7H-purin-6-amine is COc1c(C(C)Nc2ncnc3nc[nH]c23)cc(F)c(C)c1-c1ccnn1C.
What is the InChIKey of N-[1-[5-fluoro-2-methoxy-4-methyl-3-(2-methylpyrazol-3-yl)phenyl]ethyl]-7H-purin-6-amine?
The InChIKey is UJYWWZUFRUYDPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN7O/c1-10-13(20)7-12(17(28-4)15(10)14-5-6-25-27(14)3)11(2)26-19-16-18(22-8-21-16)23-9-24-19/h5-9,11H,1-4H3,(H2,21,22,23,24,26).
What are the key properties of N-[1-[5-fluoro-2-methoxy-4-methyl-3-(2-methylpyrazol-3-yl)phenyl]ethyl]-7H-purin-6-amine?
N-[1-[5-fluoro-2-methoxy-4-methyl-3-(2-methylpyrazol-3-yl)phenyl]ethyl]-7H-purin-6-amine has a molecular weight of 381.42 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-fluoro-2-methoxy-4-methyl-3-(2-methylpyrazol-3-yl)phenyl]ethyl]-7H-purin-6-amine is sourced from PubChem (CID 88536181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).