(2-fluoro-3-methylphenyl)methyl 2-(7H-purin-8-yl)morpholine-4-carboxylate

C18H18FN5O3 — CID 166595595

IUPAC(2-fluoro-3-methylphenyl)methyl 2-(7H-purin-8-yl)morpholine-4-carboxylate
SMILESCc1cccc(COC(=O)N2CCOC(c3nc4ncncc4[nH]3)C2)c1F
InChIInChI=1S/C18H18FN5O3/c1-11-3-2-4-12(15(11)19)9-27-18(25)24-5-6-26-14(8-24)17-22-13-7-20-10-21-16(13)23-17/h2-4,7,10,14H,5-6,8-9H2,1H3,(H,20,21,22,23)
InChIKeyLGAAIBDURSHULU-UHFFFAOYSA-N
MW371.37 g/mol
LogP2.51
Rot. Bonds3

About (2-fluoro-3-methylphenyl)methyl 2-(7H-purin-8-yl)morpholine-4-carboxylate

(2-fluoro-3-methylphenyl)methyl 2-(7H-purin-8-yl)morpholine-4-carboxylate (PubChem CID 166595595) has the molecular formula C18H18FN5O3 and a molecular weight of 371.37 g/mol. Its IUPAC name is (2-fluoro-3-methylphenyl)methyl 2-(7H-purin-8-yl)morpholine-4-carboxylate.

Molecular Properties

Compound Name(2-fluoro-3-methylphenyl)methyl 2-(7H-purin-8-yl)morpholine-4-carboxylate
PubChem CID166595595
Molecular FormulaC18H18FN5O3
Molecular Weight371.37 g/mol
Exact Mass371.14
IUPAC Name(2-fluoro-3-methylphenyl)methyl 2-(7H-purin-8-yl)morpholine-4-carboxylate
SMILESCc1cccc(COC(=O)N2CCOC(c3nc4ncncc4[nH]3)C2)c1F
InChIInChI=1S/C18H18FN5O3/c1-11-3-2-4-12(15(11)19)9-27-18(25)24-5-6-26-14(8-24)17-22-13-7-20-10-21-16(13)23-17/h2-4,7,10,14H,5-6,8-9H2,1H3,(H,20,21,22,23)
InChIKeyLGAAIBDURSHULU-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 (2-fluoro-3-methylphenyl)methyl 2-(7H-purin-8-yl)morpholine-4-carboxylate?
The IUPAC name of (2-fluoro-3-methylphenyl)methyl 2-(7H-purin-8-yl)morpholine-4-carboxylate (CID 166595595) is (2-fluoro-3-methylphenyl)methyl 2-(7H-purin-8-yl)morpholine-4-carboxylate.
What is the SMILES notation for (2-fluoro-3-methylphenyl)methyl 2-(7H-purin-8-yl)morpholine-4-carboxylate?
The canonical SMILES for (2-fluoro-3-methylphenyl)methyl 2-(7H-purin-8-yl)morpholine-4-carboxylate is Cc1cccc(COC(=O)N2CCOC(c3nc4ncncc4[nH]3)C2)c1F.
What is the InChIKey of (2-fluoro-3-methylphenyl)methyl 2-(7H-purin-8-yl)morpholine-4-carboxylate?
The InChIKey is LGAAIBDURSHULU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN5O3/c1-11-3-2-4-12(15(11)19)9-27-18(25)24-5-6-26-14(8-24)17-22-13-7-20-10-21-16(13)23-17/h2-4,7,10,14H,5-6,8-9H2,1H3,(H,20,21,22,23).
What are the key properties of (2-fluoro-3-methylphenyl)methyl 2-(7H-purin-8-yl)morpholine-4-carboxylate?
(2-fluoro-3-methylphenyl)methyl 2-(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 (2-fluoro-3-methylphenyl)methyl 2-(7H-purin-8-yl)morpholine-4-carboxylate is sourced from PubChem (CID 166595595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).