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

C17H16ClN5O3 — CID 166595678

IUPAC(4-chlorophenyl)methyl 2-(7H-purin-8-yl)morpholine-4-carboxylate
SMILESO=C(OCc1ccc(Cl)cc1)N1CCOC(c2nc3ncncc3[nH]2)C1
InChIInChI=1S/C17H16ClN5O3/c18-12-3-1-11(2-4-12)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)
InChIKeyFSPHXWITVFCTIP-UHFFFAOYSA-N
MW373.80 g/mol
LogP2.72
Rot. Bonds3

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

(4-chlorophenyl)methyl 2-(7H-purin-8-yl)morpholine-4-carboxylate (PubChem CID 166595678) has the molecular formula C17H16ClN5O3 and a molecular weight of 373.80 g/mol. Its IUPAC name is (4-chlorophenyl)methyl 2-(7H-purin-8-yl)morpholine-4-carboxylate.

Molecular Properties

Compound Name(4-chlorophenyl)methyl 2-(7H-purin-8-yl)morpholine-4-carboxylate
PubChem CID166595678
Molecular FormulaC17H16ClN5O3
Molecular Weight373.80 g/mol
Exact Mass373.09
IUPAC Name(4-chlorophenyl)methyl 2-(7H-purin-8-yl)morpholine-4-carboxylate
SMILESO=C(OCc1ccc(Cl)cc1)N1CCOC(c2nc3ncncc3[nH]2)C1
InChIInChI=1S/C17H16ClN5O3/c18-12-3-1-11(2-4-12)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)
InChIKeyFSPHXWITVFCTIP-UHFFFAOYSA-N
XLogP2.72
TPSA93.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.80
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methyl 2-(7H-purin-8-yl)morpholine-4-carboxylate?
The IUPAC name of (4-chlorophenyl)methyl 2-(7H-purin-8-yl)morpholine-4-carboxylate (CID 166595678) is (4-chlorophenyl)methyl 2-(7H-purin-8-yl)morpholine-4-carboxylate.
What is the SMILES notation for (4-chlorophenyl)methyl 2-(7H-purin-8-yl)morpholine-4-carboxylate?
The canonical SMILES for (4-chlorophenyl)methyl 2-(7H-purin-8-yl)morpholine-4-carboxylate is O=C(OCc1ccc(Cl)cc1)N1CCOC(c2nc3ncncc3[nH]2)C1.
What is the InChIKey of (4-chlorophenyl)methyl 2-(7H-purin-8-yl)morpholine-4-carboxylate?
The InChIKey is FSPHXWITVFCTIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5O3/c18-12-3-1-11(2-4-12)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 (4-chlorophenyl)methyl 2-(7H-purin-8-yl)morpholine-4-carboxylate?
(4-chlorophenyl)methyl 2-(7H-purin-8-yl)morpholine-4-carboxylate has a molecular weight of 373.80 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl 2-(7H-purin-8-yl)morpholine-4-carboxylate is sourced from PubChem (CID 166595678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).