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

C18H17F2N5O3 — CID 166596057

IUPAC(2,6-difluorophenyl)methyl 2-(6-methyl-7H-purin-8-yl)morpholine-4-carboxylate
SMILESCc1ncnc2nc(C3CN(C(=O)OCc4c(F)cccc4F)CCO3)[nH]c12
InChIInChI=1S/C18H17F2N5O3/c1-10-15-17(22-9-21-10)24-16(23-15)14-7-25(5-6-27-14)18(26)28-8-11-12(19)3-2-4-13(11)20/h2-4,9,14H,5-8H2,1H3,(H,21,22,23,24)
InChIKeyULLNCMOQDODFSA-UHFFFAOYSA-N
MW389.36 g/mol
LogP2.65
Rot. Bonds3

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

(2,6-difluorophenyl)methyl 2-(6-methyl-7H-purin-8-yl)morpholine-4-carboxylate (PubChem CID 166596057) has the molecular formula C18H17F2N5O3 and a molecular weight of 389.36 g/mol. Its IUPAC name is (2,6-difluorophenyl)methyl 2-(6-methyl-7H-purin-8-yl)morpholine-4-carboxylate.

Molecular Properties

Compound Name(2,6-difluorophenyl)methyl 2-(6-methyl-7H-purin-8-yl)morpholine-4-carboxylate
PubChem CID166596057
Molecular FormulaC18H17F2N5O3
Molecular Weight389.36 g/mol
Exact Mass389.13
IUPAC Name(2,6-difluorophenyl)methyl 2-(6-methyl-7H-purin-8-yl)morpholine-4-carboxylate
SMILESCc1ncnc2nc(C3CN(C(=O)OCc4c(F)cccc4F)CCO3)[nH]c12
InChIInChI=1S/C18H17F2N5O3/c1-10-15-17(22-9-21-10)24-16(23-15)14-7-25(5-6-27-14)18(26)28-8-11-12(19)3-2-4-13(11)20/h2-4,9,14H,5-8H2,1H3,(H,21,22,23,24)
InChIKeyULLNCMOQDODFSA-UHFFFAOYSA-N
XLogP2.65
TPSA93.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.36
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2,6-difluorophenyl)methyl 2-(6-methyl-7H-purin-8-yl)morpholine-4-carboxylate?
The IUPAC name of (2,6-difluorophenyl)methyl 2-(6-methyl-7H-purin-8-yl)morpholine-4-carboxylate (CID 166596057) is (2,6-difluorophenyl)methyl 2-(6-methyl-7H-purin-8-yl)morpholine-4-carboxylate.
What is the SMILES notation for (2,6-difluorophenyl)methyl 2-(6-methyl-7H-purin-8-yl)morpholine-4-carboxylate?
The canonical SMILES for (2,6-difluorophenyl)methyl 2-(6-methyl-7H-purin-8-yl)morpholine-4-carboxylate is Cc1ncnc2nc(C3CN(C(=O)OCc4c(F)cccc4F)CCO3)[nH]c12.
What is the InChIKey of (2,6-difluorophenyl)methyl 2-(6-methyl-7H-purin-8-yl)morpholine-4-carboxylate?
The InChIKey is ULLNCMOQDODFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N5O3/c1-10-15-17(22-9-21-10)24-16(23-15)14-7-25(5-6-27-14)18(26)28-8-11-12(19)3-2-4-13(11)20/h2-4,9,14H,5-8H2,1H3,(H,21,22,23,24).
What are the key properties of (2,6-difluorophenyl)methyl 2-(6-methyl-7H-purin-8-yl)morpholine-4-carboxylate?
(2,6-difluorophenyl)methyl 2-(6-methyl-7H-purin-8-yl)morpholine-4-carboxylate has a molecular weight of 389.36 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-difluorophenyl)methyl 2-(6-methyl-7H-purin-8-yl)morpholine-4-carboxylate is sourced from PubChem (CID 166596057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).