1-[3-[6-(2-morpholin-4-ylethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]ethanone

C27H27F3N6O2 — CID 117084858

IUPAC1-[3-[6-(2-morpholin-4-ylethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]ethanone
SMILESCC(=O)c1cccc(-c2nc(NCCN3CCOCC3)c3ncn(Cc4ccc(C(F)(F)F)cc4)c3n2)c1
InChIInChI=1S/C27H27F3N6O2/c1-18(37)20-3-2-4-21(15-20)24-33-25(31-9-10-35-11-13-38-14-12-35)23-26(34-24)36(17-32-23)16-19-5-7-22(8-6-19)27(28,29)30/h2-8,15,17H,9-14,16H2,1H3,(H,31,33,34)
InChIKeyQQRYRHJXLJMNQT-UHFFFAOYSA-N
MW524.55 g/mol
LogP4.51
Rot. Bonds8

About 1-[3-[6-(2-morpholin-4-ylethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]ethanone

1-[3-[6-(2-morpholin-4-ylethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]ethanone (PubChem CID 117084858) has the molecular formula C27H27F3N6O2 and a molecular weight of 524.55 g/mol. Its IUPAC name is 1-[3-[6-(2-morpholin-4-ylethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[6-(2-morpholin-4-ylethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]ethanone
PubChem CID117084858
Molecular FormulaC27H27F3N6O2
Molecular Weight524.55 g/mol
Exact Mass524.21
IUPAC Name1-[3-[6-(2-morpholin-4-ylethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]ethanone
SMILESCC(=O)c1cccc(-c2nc(NCCN3CCOCC3)c3ncn(Cc4ccc(C(F)(F)F)cc4)c3n2)c1
InChIInChI=1S/C27H27F3N6O2/c1-18(37)20-3-2-4-21(15-20)24-33-25(31-9-10-35-11-13-38-14-12-35)23-26(34-24)36(17-32-23)16-19-5-7-22(8-6-19)27(28,29)30/h2-8,15,17H,9-14,16H2,1H3,(H,31,33,34)
InChIKeyQQRYRHJXLJMNQT-UHFFFAOYSA-N
XLogP4.51
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.55
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-(2-morpholin-4-ylethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]ethanone?
The IUPAC name of 1-[3-[6-(2-morpholin-4-ylethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]ethanone (CID 117084858) is 1-[3-[6-(2-morpholin-4-ylethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]ethanone.
What is the SMILES notation for 1-[3-[6-(2-morpholin-4-ylethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]ethanone?
The canonical SMILES for 1-[3-[6-(2-morpholin-4-ylethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]ethanone is CC(=O)c1cccc(-c2nc(NCCN3CCOCC3)c3ncn(Cc4ccc(C(F)(F)F)cc4)c3n2)c1.
What is the InChIKey of 1-[3-[6-(2-morpholin-4-ylethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]ethanone?
The InChIKey is QQRYRHJXLJMNQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N6O2/c1-18(37)20-3-2-4-21(15-20)24-33-25(31-9-10-35-11-13-38-14-12-35)23-26(34-24)36(17-32-23)16-19-5-7-22(8-6-19)27(28,29)30/h2-8,15,17H,9-14,16H2,1H3,(H,31,33,34).
What are the key properties of 1-[3-[6-(2-morpholin-4-ylethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]ethanone?
1-[3-[6-(2-morpholin-4-ylethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]ethanone has a molecular weight of 524.55 g/mol, XLogP of 4.51, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[6-(2-morpholin-4-ylethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]ethanone is sourced from PubChem (CID 117084858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).