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

C17H15ClFN5O3 — CID 166595591

IUPAC(2-chloro-4-fluorophenyl)methyl 2-(7H-purin-8-yl)morpholine-4-carboxylate
SMILESO=C(OCc1ccc(F)cc1Cl)N1CCOC(c2nc3ncncc3[nH]2)C1
InChIInChI=1S/C17H15ClFN5O3/c18-12-5-11(19)2-1-10(12)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)
InChIKeyIGLRDTAJTXWJDR-UHFFFAOYSA-N
MW391.79 g/mol
LogP2.86
Rot. Bonds3

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

(2-chloro-4-fluorophenyl)methyl 2-(7H-purin-8-yl)morpholine-4-carboxylate (PubChem CID 166595591) has the molecular formula C17H15ClFN5O3 and a molecular weight of 391.79 g/mol. Its IUPAC name is (2-chloro-4-fluorophenyl)methyl 2-(7H-purin-8-yl)morpholine-4-carboxylate.

Molecular Properties

Compound Name(2-chloro-4-fluorophenyl)methyl 2-(7H-purin-8-yl)morpholine-4-carboxylate
PubChem CID166595591
Molecular FormulaC17H15ClFN5O3
Molecular Weight391.79 g/mol
Exact Mass391.08
IUPAC Name(2-chloro-4-fluorophenyl)methyl 2-(7H-purin-8-yl)morpholine-4-carboxylate
SMILESO=C(OCc1ccc(F)cc1Cl)N1CCOC(c2nc3ncncc3[nH]2)C1
InChIInChI=1S/C17H15ClFN5O3/c18-12-5-11(19)2-1-10(12)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)
InChIKeyIGLRDTAJTXWJDR-UHFFFAOYSA-N
XLogP2.86
TPSA93.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.79
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,5S)-4-[2-(3-chlorophenyl)-1H-imidazo[4,5-b]pyridin-5-yl]-5-methyl-2-pyridin-2-ylmorpholine
CID 89854030
(2S)-4-[2-(3-chlorophenyl)-1H-imidazo[4,5-b]pyridin-5-yl]-2-pyridin-2-ylmorpholine
CID 89857055
US11376258, Example 34
CID 155375938
US11376258, Example 8
CID 166595595
US11376258, Example 11
CID 166595625
US11376258, Example 37
CID 166595700
US11376258, Example 30
CID 166595721
US11376258, Example 9
CID 166595749
US11376258, Example 20
CID 166595970
US11376258, Example 31
CID 166596007
US11376258, Example 2
CID 166596057
US11376258, Example 16
CID 166596075

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-fluorophenyl)methyl 2-(7H-purin-8-yl)morpholine-4-carboxylate?
The IUPAC name of (2-chloro-4-fluorophenyl)methyl 2-(7H-purin-8-yl)morpholine-4-carboxylate (CID 166595591) is (2-chloro-4-fluorophenyl)methyl 2-(7H-purin-8-yl)morpholine-4-carboxylate.
What is the SMILES notation for (2-chloro-4-fluorophenyl)methyl 2-(7H-purin-8-yl)morpholine-4-carboxylate?
The canonical SMILES for (2-chloro-4-fluorophenyl)methyl 2-(7H-purin-8-yl)morpholine-4-carboxylate is O=C(OCc1ccc(F)cc1Cl)N1CCOC(c2nc3ncncc3[nH]2)C1.
What is the InChIKey of (2-chloro-4-fluorophenyl)methyl 2-(7H-purin-8-yl)morpholine-4-carboxylate?
The InChIKey is IGLRDTAJTXWJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFN5O3/c18-12-5-11(19)2-1-10(12)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 (2-chloro-4-fluorophenyl)methyl 2-(7H-purin-8-yl)morpholine-4-carboxylate?
(2-chloro-4-fluorophenyl)methyl 2-(7H-purin-8-yl)morpholine-4-carboxylate has a molecular weight of 391.79 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-fluorophenyl)methyl 2-(7H-purin-8-yl)morpholine-4-carboxylate is sourced from PubChem (CID 166595591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).