(3,4-difluorophenyl)methyl 2-(7H-purin-8-yl)morpholine-4-carboxylate

C17H15F2N5O3 — CID 166596007

IUPAC(3,4-difluorophenyl)methyl 2-(7H-purin-8-yl)morpholine-4-carboxylate
SMILESO=C(OCc1ccc(F)c(F)c1)N1CCOC(c2nc3ncncc3[nH]2)C1
InChIInChI=1S/C17H15F2N5O3/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)
InChIKeyCUPBHDCNVICZIO-UHFFFAOYSA-N
MW375.34 g/mol
LogP2.34
Rot. Bonds3

About (3,4-difluorophenyl)methyl 2-(7H-purin-8-yl)morpholine-4-carboxylate

(3,4-difluorophenyl)methyl 2-(7H-purin-8-yl)morpholine-4-carboxylate (PubChem CID 166596007) has the molecular formula C17H15F2N5O3 and a molecular weight of 375.34 g/mol. Its IUPAC name is (3,4-difluorophenyl)methyl 2-(7H-purin-8-yl)morpholine-4-carboxylate.

Molecular Properties

Compound Name(3,4-difluorophenyl)methyl 2-(7H-purin-8-yl)morpholine-4-carboxylate
PubChem CID166596007
Molecular FormulaC17H15F2N5O3
Molecular Weight375.34 g/mol
Exact Mass375.11
IUPAC Name(3,4-difluorophenyl)methyl 2-(7H-purin-8-yl)morpholine-4-carboxylate
SMILESO=C(OCc1ccc(F)c(F)c1)N1CCOC(c2nc3ncncc3[nH]2)C1
InChIInChI=1S/C17H15F2N5O3/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)
InChIKeyCUPBHDCNVICZIO-UHFFFAOYSA-N
XLogP2.34
TPSA93.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.34
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3,4-difluorophenyl)methyl 2-(7H-purin-8-yl)morpholine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3,4-difluorophenyl)methyl 2-(7H-purin-8-yl)morpholine-4-carboxylate?
The IUPAC name of (3,4-difluorophenyl)methyl 2-(7H-purin-8-yl)morpholine-4-carboxylate (CID 166596007) is (3,4-difluorophenyl)methyl 2-(7H-purin-8-yl)morpholine-4-carboxylate.
What is the SMILES notation for (3,4-difluorophenyl)methyl 2-(7H-purin-8-yl)morpholine-4-carboxylate?
The canonical SMILES for (3,4-difluorophenyl)methyl 2-(7H-purin-8-yl)morpholine-4-carboxylate is O=C(OCc1ccc(F)c(F)c1)N1CCOC(c2nc3ncncc3[nH]2)C1.
What is the InChIKey of (3,4-difluorophenyl)methyl 2-(7H-purin-8-yl)morpholine-4-carboxylate?
The InChIKey is CUPBHDCNVICZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2N5O3/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 (3,4-difluorophenyl)methyl 2-(7H-purin-8-yl)morpholine-4-carboxylate?
(3,4-difluorophenyl)methyl 2-(7H-purin-8-yl)morpholine-4-carboxylate has a molecular weight of 375.34 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluorophenyl)methyl 2-(7H-purin-8-yl)morpholine-4-carboxylate is sourced from PubChem (CID 166596007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).