N-(4-morpholin-4-ylphenyl)-2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine

C32H31F3N8O2 — CID 117081539

IUPACN-(4-morpholin-4-ylphenyl)-2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
SMILESFC(F)(F)c1ccc(Cn2cnc3c(Nc4ccc(N5CCOCC5)cc4)nc(-c4ccc(N5CCOCC5)nc4)nc32)cc1
InChIInChI=1S/C32H31F3N8O2/c33-32(34,35)24-4-1-22(2-5-24)20-43-21-37-28-30(38-25-6-8-26(9-7-25)41-11-15-44-16-12-41)39-29(40-31(28)43)23-3-10-27(36-19-23)42-13-17-45-18-14-42/h1-10,19,21H,11-18,20H2,(H,38,39,40)
InChIKeyFNGAMNQGKJKOFP-UHFFFAOYSA-N
MW616.65 g/mol
LogP5.37
Rot. Bonds7

About N-(4-morpholin-4-ylphenyl)-2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine

N-(4-morpholin-4-ylphenyl)-2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine (PubChem CID 117081539) has the molecular formula C32H31F3N8O2 and a molecular weight of 616.65 g/mol. Its IUPAC name is N-(4-morpholin-4-ylphenyl)-2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine.

Molecular Properties

Compound NameN-(4-morpholin-4-ylphenyl)-2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
PubChem CID117081539
Molecular FormulaC32H31F3N8O2
Molecular Weight616.65 g/mol
Exact Mass616.25
IUPAC NameN-(4-morpholin-4-ylphenyl)-2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
SMILESFC(F)(F)c1ccc(Cn2cnc3c(Nc4ccc(N5CCOCC5)cc4)nc(-c4ccc(N5CCOCC5)nc4)nc32)cc1
InChIInChI=1S/C32H31F3N8O2/c33-32(34,35)24-4-1-22(2-5-24)20-43-21-37-28-30(38-25-6-8-26(9-7-25)41-11-15-44-16-12-41)39-29(40-31(28)43)23-3-10-27(36-19-23)42-13-17-45-18-14-42/h1-10,19,21H,11-18,20H2,(H,38,39,40)
InChIKeyFNGAMNQGKJKOFP-UHFFFAOYSA-N
XLogP5.37
TPSA93.46 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.65
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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 N-(4-morpholin-4-ylphenyl)-2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The IUPAC name of N-(4-morpholin-4-ylphenyl)-2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine (CID 117081539) is N-(4-morpholin-4-ylphenyl)-2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine.
What is the SMILES notation for N-(4-morpholin-4-ylphenyl)-2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The canonical SMILES for N-(4-morpholin-4-ylphenyl)-2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine is FC(F)(F)c1ccc(Cn2cnc3c(Nc4ccc(N5CCOCC5)cc4)nc(-c4ccc(N5CCOCC5)nc4)nc32)cc1.
What is the InChIKey of N-(4-morpholin-4-ylphenyl)-2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The InChIKey is FNGAMNQGKJKOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3N8O2/c33-32(34,35)24-4-1-22(2-5-24)20-43-21-37-28-30(38-25-6-8-26(9-7-25)41-11-15-44-16-12-41)39-29(40-31(28)43)23-3-10-27(36-19-23)42-13-17-45-18-14-42/h1-10,19,21H,11-18,20H2,(H,38,39,40).
What are the key properties of N-(4-morpholin-4-ylphenyl)-2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
N-(4-morpholin-4-ylphenyl)-2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine has a molecular weight of 616.65 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-morpholin-4-ylphenyl)-2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine is sourced from PubChem (CID 117081539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).