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

C31H27F3N6O2 — CID 117081965

IUPAC1-[3-[6-(4-morpholin-4-ylanilino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]ethanone
SMILESCC(=O)c1cccc(-c2nc(Nc3ccc(N4CCOCC4)cc3)c3ncn(Cc4ccc(C(F)(F)F)cc4)c3n2)c1
InChIInChI=1S/C31H27F3N6O2/c1-20(41)22-3-2-4-23(17-22)28-37-29(36-25-9-11-26(12-10-25)39-13-15-42-16-14-39)27-30(38-28)40(19-35-27)18-21-5-7-24(8-6-21)31(32,33)34/h2-12,17,19H,13-16,18H2,1H3,(H,36,37,38)
InChIKeyPJBJUWYGRBMVQS-UHFFFAOYSA-N
MW572.59 g/mol
LogP6.34
Rot. Bonds7

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

1-[3-[6-(4-morpholin-4-ylanilino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]ethanone (PubChem CID 117081965) has the molecular formula C31H27F3N6O2 and a molecular weight of 572.59 g/mol. Its IUPAC name is 1-[3-[6-(4-morpholin-4-ylanilino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[6-(4-morpholin-4-ylanilino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]ethanone
PubChem CID117081965
Molecular FormulaC31H27F3N6O2
Molecular Weight572.59 g/mol
Exact Mass572.21
IUPAC Name1-[3-[6-(4-morpholin-4-ylanilino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]ethanone
SMILESCC(=O)c1cccc(-c2nc(Nc3ccc(N4CCOCC4)cc3)c3ncn(Cc4ccc(C(F)(F)F)cc4)c3n2)c1
InChIInChI=1S/C31H27F3N6O2/c1-20(41)22-3-2-4-23(17-22)28-37-29(36-25-9-11-26(12-10-25)39-13-15-42-16-14-39)27-30(38-28)40(19-35-27)18-21-5-7-24(8-6-21)31(32,33)34/h2-12,17,19H,13-16,18H2,1H3,(H,36,37,38)
InChIKeyPJBJUWYGRBMVQS-UHFFFAOYSA-N
XLogP6.34
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.59
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-(4-morpholin-4-ylanilino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]ethanone?
The IUPAC name of 1-[3-[6-(4-morpholin-4-ylanilino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]ethanone (CID 117081965) is 1-[3-[6-(4-morpholin-4-ylanilino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]ethanone.
What is the SMILES notation for 1-[3-[6-(4-morpholin-4-ylanilino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]ethanone?
The canonical SMILES for 1-[3-[6-(4-morpholin-4-ylanilino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]ethanone is CC(=O)c1cccc(-c2nc(Nc3ccc(N4CCOCC4)cc3)c3ncn(Cc4ccc(C(F)(F)F)cc4)c3n2)c1.
What is the InChIKey of 1-[3-[6-(4-morpholin-4-ylanilino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]ethanone?
The InChIKey is PJBJUWYGRBMVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F3N6O2/c1-20(41)22-3-2-4-23(17-22)28-37-29(36-25-9-11-26(12-10-25)39-13-15-42-16-14-39)27-30(38-28)40(19-35-27)18-21-5-7-24(8-6-21)31(32,33)34/h2-12,17,19H,13-16,18H2,1H3,(H,36,37,38).
What are the key properties of 1-[3-[6-(4-morpholin-4-ylanilino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]ethanone?
1-[3-[6-(4-morpholin-4-ylanilino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]ethanone has a molecular weight of 572.59 g/mol, XLogP of 6.34, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[6-(4-morpholin-4-ylanilino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]ethanone is sourced from PubChem (CID 117081965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).