(4-chloro-3-fluorophenyl)methyl 2-(7H-purin-8-yl)morpholine-4-carboxylate

C17H15ClFN5O3 — CID 166595721

IUPAC(4-chloro-3-fluorophenyl)methyl 2-(7H-purin-8-yl)morpholine-4-carboxylate
SMILESO=C(OCc1ccc(Cl)c(F)c1)N1CCOC(c2nc3ncncc3[nH]2)C1
InChIInChI=1S/C17H15ClFN5O3/c18-11-2-1-10(5-12(11)19)8-27-17(25)24-3-4-26-14(7-24)16-22-13-6-20-9-21-15(13)23-16/h1-2,5-6,9,14H,3-4,7-8H2,(H,20,21,22,23)
InChIKeyAJYGNWXJPJPURH-UHFFFAOYSA-N
MW391.79 g/mol
LogP2.86
Rot. Bonds3

About (4-chloro-3-fluorophenyl)methyl 2-(7H-purin-8-yl)morpholine-4-carboxylate

(4-chloro-3-fluorophenyl)methyl 2-(7H-purin-8-yl)morpholine-4-carboxylate (PubChem CID 166595721) has the molecular formula C17H15ClFN5O3 and a molecular weight of 391.79 g/mol. Its IUPAC name is (4-chloro-3-fluorophenyl)methyl 2-(7H-purin-8-yl)morpholine-4-carboxylate.

Molecular Properties

Compound Name(4-chloro-3-fluorophenyl)methyl 2-(7H-purin-8-yl)morpholine-4-carboxylate
PubChem CID166595721
Molecular FormulaC17H15ClFN5O3
Molecular Weight391.79 g/mol
Exact Mass391.08
IUPAC Name(4-chloro-3-fluorophenyl)methyl 2-(7H-purin-8-yl)morpholine-4-carboxylate
SMILESO=C(OCc1ccc(Cl)c(F)c1)N1CCOC(c2nc3ncncc3[nH]2)C1
InChIInChI=1S/C17H15ClFN5O3/c18-11-2-1-10(5-12(11)19)8-27-17(25)24-3-4-26-14(7-24)16-22-13-6-20-9-21-15(13)23-16/h1-2,5-6,9,14H,3-4,7-8H2,(H,20,21,22,23)
InChIKeyAJYGNWXJPJPURH-UHFFFAOYSA-N
XLogP2.86
TPSA93.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.79
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-fluorophenyl)methyl 2-(7H-purin-8-yl)morpholine-4-carboxylate?
The IUPAC name of (4-chloro-3-fluorophenyl)methyl 2-(7H-purin-8-yl)morpholine-4-carboxylate (CID 166595721) is (4-chloro-3-fluorophenyl)methyl 2-(7H-purin-8-yl)morpholine-4-carboxylate.
What is the SMILES notation for (4-chloro-3-fluorophenyl)methyl 2-(7H-purin-8-yl)morpholine-4-carboxylate?
The canonical SMILES for (4-chloro-3-fluorophenyl)methyl 2-(7H-purin-8-yl)morpholine-4-carboxylate is O=C(OCc1ccc(Cl)c(F)c1)N1CCOC(c2nc3ncncc3[nH]2)C1.
What is the InChIKey of (4-chloro-3-fluorophenyl)methyl 2-(7H-purin-8-yl)morpholine-4-carboxylate?
The InChIKey is AJYGNWXJPJPURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFN5O3/c18-11-2-1-10(5-12(11)19)8-27-17(25)24-3-4-26-14(7-24)16-22-13-6-20-9-21-15(13)23-16/h1-2,5-6,9,14H,3-4,7-8H2,(H,20,21,22,23).
What are the key properties of (4-chloro-3-fluorophenyl)methyl 2-(7H-purin-8-yl)morpholine-4-carboxylate?
(4-chloro-3-fluorophenyl)methyl 2-(7H-purin-8-yl)morpholine-4-carboxylate has a molecular weight of 391.79 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-fluorophenyl)methyl 2-(7H-purin-8-yl)morpholine-4-carboxylate is sourced from PubChem (CID 166595721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).