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

C17H16FN5O3 — CID 166596565

IUPAC(2-fluorophenyl)methyl 2-(7H-purin-8-yl)morpholine-4-carboxylate
SMILESO=C(OCc1ccccc1F)N1CCOC(c2nc3ncncc3[nH]2)C1
InChIInChI=1S/C17H16FN5O3/c18-12-4-2-1-3-11(12)9-26-17(24)23-5-6-25-14(8-23)16-21-13-7-19-10-20-15(13)22-16/h1-4,7,10,14H,5-6,8-9H2,(H,19,20,21,22)
InChIKeyVLNITFBUNSJODX-UHFFFAOYSA-N
MW357.35 g/mol
LogP2.20
Rot. Bonds3

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

(2-fluorophenyl)methyl 2-(7H-purin-8-yl)morpholine-4-carboxylate (PubChem CID 166596565) has the molecular formula C17H16FN5O3 and a molecular weight of 357.35 g/mol. Its IUPAC name is (2-fluorophenyl)methyl 2-(7H-purin-8-yl)morpholine-4-carboxylate.

Molecular Properties

Compound Name(2-fluorophenyl)methyl 2-(7H-purin-8-yl)morpholine-4-carboxylate
PubChem CID166596565
Molecular FormulaC17H16FN5O3
Molecular Weight357.35 g/mol
Exact Mass357.12
IUPAC Name(2-fluorophenyl)methyl 2-(7H-purin-8-yl)morpholine-4-carboxylate
SMILESO=C(OCc1ccccc1F)N1CCOC(c2nc3ncncc3[nH]2)C1
InChIInChI=1S/C17H16FN5O3/c18-12-4-2-1-3-11(12)9-26-17(24)23-5-6-25-14(8-23)16-21-13-7-19-10-20-15(13)22-16/h1-4,7,10,14H,5-6,8-9H2,(H,19,20,21,22)
InChIKeyVLNITFBUNSJODX-UHFFFAOYSA-N
XLogP2.20
TPSA93.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.35
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)methyl 2-(7H-purin-8-yl)morpholine-4-carboxylate?
The IUPAC name of (2-fluorophenyl)methyl 2-(7H-purin-8-yl)morpholine-4-carboxylate (CID 166596565) is (2-fluorophenyl)methyl 2-(7H-purin-8-yl)morpholine-4-carboxylate.
What is the SMILES notation for (2-fluorophenyl)methyl 2-(7H-purin-8-yl)morpholine-4-carboxylate?
The canonical SMILES for (2-fluorophenyl)methyl 2-(7H-purin-8-yl)morpholine-4-carboxylate is O=C(OCc1ccccc1F)N1CCOC(c2nc3ncncc3[nH]2)C1.
What is the InChIKey of (2-fluorophenyl)methyl 2-(7H-purin-8-yl)morpholine-4-carboxylate?
The InChIKey is VLNITFBUNSJODX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN5O3/c18-12-4-2-1-3-11(12)9-26-17(24)23-5-6-25-14(8-23)16-21-13-7-19-10-20-15(13)22-16/h1-4,7,10,14H,5-6,8-9H2,(H,19,20,21,22).
What are the key properties of (2-fluorophenyl)methyl 2-(7H-purin-8-yl)morpholine-4-carboxylate?
(2-fluorophenyl)methyl 2-(7H-purin-8-yl)morpholine-4-carboxylate has a molecular weight of 357.35 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)methyl 2-(7H-purin-8-yl)morpholine-4-carboxylate is sourced from PubChem (CID 166596565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).