(4-fluorophenyl)methyl 2-(6-methyl-7H-purin-8-yl)morpholine-4-carboxylate

C18H18FN5O3 — CID 166595625

IUPAC(4-fluorophenyl)methyl 2-(6-methyl-7H-purin-8-yl)morpholine-4-carboxylate
SMILESCc1ncnc2nc(C3CN(C(=O)OCc4ccc(F)cc4)CCO3)[nH]c12
InChIInChI=1S/C18H18FN5O3/c1-11-15-17(21-10-20-11)23-16(22-15)14-8-24(6-7-26-14)18(25)27-9-12-2-4-13(19)5-3-12/h2-5,10,14H,6-9H2,1H3,(H,20,21,22,23)
InChIKeyXJXRXMWVEBLCSM-UHFFFAOYSA-N
MW371.37 g/mol
LogP2.51
Rot. Bonds3

About (4-fluorophenyl)methyl 2-(6-methyl-7H-purin-8-yl)morpholine-4-carboxylate

(4-fluorophenyl)methyl 2-(6-methyl-7H-purin-8-yl)morpholine-4-carboxylate (PubChem CID 166595625) has the molecular formula C18H18FN5O3 and a molecular weight of 371.37 g/mol. Its IUPAC name is (4-fluorophenyl)methyl 2-(6-methyl-7H-purin-8-yl)morpholine-4-carboxylate.

Molecular Properties

Compound Name(4-fluorophenyl)methyl 2-(6-methyl-7H-purin-8-yl)morpholine-4-carboxylate
PubChem CID166595625
Molecular FormulaC18H18FN5O3
Molecular Weight371.37 g/mol
Exact Mass371.14
IUPAC Name(4-fluorophenyl)methyl 2-(6-methyl-7H-purin-8-yl)morpholine-4-carboxylate
SMILESCc1ncnc2nc(C3CN(C(=O)OCc4ccc(F)cc4)CCO3)[nH]c12
InChIInChI=1S/C18H18FN5O3/c1-11-15-17(21-10-20-11)23-16(22-15)14-8-24(6-7-26-14)18(25)27-9-12-2-4-13(19)5-3-12/h2-5,10,14H,6-9H2,1H3,(H,20,21,22,23)
InChIKeyXJXRXMWVEBLCSM-UHFFFAOYSA-N
XLogP2.51
TPSA93.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.37
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)methyl 2-(6-methyl-7H-purin-8-yl)morpholine-4-carboxylate?
The IUPAC name of (4-fluorophenyl)methyl 2-(6-methyl-7H-purin-8-yl)morpholine-4-carboxylate (CID 166595625) is (4-fluorophenyl)methyl 2-(6-methyl-7H-purin-8-yl)morpholine-4-carboxylate.
What is the SMILES notation for (4-fluorophenyl)methyl 2-(6-methyl-7H-purin-8-yl)morpholine-4-carboxylate?
The canonical SMILES for (4-fluorophenyl)methyl 2-(6-methyl-7H-purin-8-yl)morpholine-4-carboxylate is Cc1ncnc2nc(C3CN(C(=O)OCc4ccc(F)cc4)CCO3)[nH]c12.
What is the InChIKey of (4-fluorophenyl)methyl 2-(6-methyl-7H-purin-8-yl)morpholine-4-carboxylate?
The InChIKey is XJXRXMWVEBLCSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN5O3/c1-11-15-17(21-10-20-11)23-16(22-15)14-8-24(6-7-26-14)18(25)27-9-12-2-4-13(19)5-3-12/h2-5,10,14H,6-9H2,1H3,(H,20,21,22,23).
What are the key properties of (4-fluorophenyl)methyl 2-(6-methyl-7H-purin-8-yl)morpholine-4-carboxylate?
(4-fluorophenyl)methyl 2-(6-methyl-7H-purin-8-yl)morpholine-4-carboxylate has a molecular weight of 371.37 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)methyl 2-(6-methyl-7H-purin-8-yl)morpholine-4-carboxylate is sourced from PubChem (CID 166595625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).