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

C29H25F3N6O2 — CID 117086323

IUPAC2-morpholin-4-yl-N-(4-phenoxyphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
SMILESFC(F)(F)c1ccc(Cn2cnc3c(Nc4ccc(Oc5ccccc5)cc4)nc(N4CCOCC4)nc32)cc1
InChIInChI=1S/C29H25F3N6O2/c30-29(31,32)21-8-6-20(7-9-21)18-38-19-33-25-26(35-28(36-27(25)38)37-14-16-39-17-15-37)34-22-10-12-24(13-11-22)40-23-4-2-1-3-5-23/h1-13,19H,14-18H2,(H,34,35,36)
InChIKeyNKFYDZMRIUVCAB-UHFFFAOYSA-N
MW546.55 g/mol
LogP6.27
Rot. Bonds7

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

2-morpholin-4-yl-N-(4-phenoxyphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine (PubChem CID 117086323) has the molecular formula C29H25F3N6O2 and a molecular weight of 546.55 g/mol. Its IUPAC name is 2-morpholin-4-yl-N-(4-phenoxyphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine.

Molecular Properties

Compound Name2-morpholin-4-yl-N-(4-phenoxyphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
PubChem CID117086323
Molecular FormulaC29H25F3N6O2
Molecular Weight546.55 g/mol
Exact Mass546.20
IUPAC Name2-morpholin-4-yl-N-(4-phenoxyphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
SMILESFC(F)(F)c1ccc(Cn2cnc3c(Nc4ccc(Oc5ccccc5)cc4)nc(N4CCOCC4)nc32)cc1
InChIInChI=1S/C29H25F3N6O2/c30-29(31,32)21-8-6-20(7-9-21)18-38-19-33-25-26(35-28(36-27(25)38)37-14-16-39-17-15-37)34-22-10-12-24(13-11-22)40-23-4-2-1-3-5-23/h1-13,19H,14-18H2,(H,34,35,36)
InChIKeyNKFYDZMRIUVCAB-UHFFFAOYSA-N
XLogP6.27
TPSA77.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.55
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-morpholin-4-yl-N-phenyl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 117084514
N-[4-[[2-morpholin-4-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide
CID 117086112
6-N-(4-morpholin-4-ylphenyl)-2-N-[4-(trifluoromethyl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
CID 117079961
N-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 117081666
N-cyclopropyl-2-morpholin-4-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 117079689
N-[4-[[2-(4-morpholin-4-ylanilino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide
CID 117080718
6-N-(4-morpholin-4-ylphenyl)-2-N-(pyridin-3-ylmethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
CID 117090870
2-(6-methoxy-3-pyridinyl)-N-(4-phenoxyphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 117086588
N,N-diethyl-1-[6-(4-morpholin-4-ylanilino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]piperidine-3-carboxamide
CID 117083961
1-[3-[[2-morpholin-4-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]propyl]pyrrolidin-2-one
CID 117082932
N-(4-morpholin-4-ylphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)purin-6-amine
CID 117080531
2-(6-morpholin-4-yl-3-pyridinyl)-N-(2-phenoxyethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 117082690

Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-yl-N-(4-phenoxyphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The IUPAC name of 2-morpholin-4-yl-N-(4-phenoxyphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine (CID 117086323) is 2-morpholin-4-yl-N-(4-phenoxyphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine.
What is the SMILES notation for 2-morpholin-4-yl-N-(4-phenoxyphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The canonical SMILES for 2-morpholin-4-yl-N-(4-phenoxyphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine is FC(F)(F)c1ccc(Cn2cnc3c(Nc4ccc(Oc5ccccc5)cc4)nc(N4CCOCC4)nc32)cc1.
What is the InChIKey of 2-morpholin-4-yl-N-(4-phenoxyphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The InChIKey is NKFYDZMRIUVCAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N6O2/c30-29(31,32)21-8-6-20(7-9-21)18-38-19-33-25-26(35-28(36-27(25)38)37-14-16-39-17-15-37)34-22-10-12-24(13-11-22)40-23-4-2-1-3-5-23/h1-13,19H,14-18H2,(H,34,35,36).
What are the key properties of 2-morpholin-4-yl-N-(4-phenoxyphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
2-morpholin-4-yl-N-(4-phenoxyphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine has a molecular weight of 546.55 g/mol, XLogP of 6.27, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-yl-N-(4-phenoxyphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine is sourced from PubChem (CID 117086323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).