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

C25H24F3N7O2 — CID 117086112

IUPACN-[4-[[2-morpholin-4-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2nc(N3CCOCC3)nc3c2ncn3Cc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C25H24F3N7O2/c1-16(36)30-19-6-8-20(9-7-19)31-22-21-23(33-24(32-22)34-10-12-37-13-11-34)35(15-29-21)14-17-2-4-18(5-3-17)25(26,27)28/h2-9,15H,10-14H2,1H3,(H,30,36)(H,31,32,33)
InChIKeyNYBFRZBAOHTRIS-UHFFFAOYSA-N
MW511.51 g/mol
LogP4.43
Rot. Bonds6

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

N-[4-[[2-morpholin-4-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide (PubChem CID 117086112) has the molecular formula C25H24F3N7O2 and a molecular weight of 511.51 g/mol. Its IUPAC name is N-[4-[[2-morpholin-4-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[2-morpholin-4-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide
PubChem CID117086112
Molecular FormulaC25H24F3N7O2
Molecular Weight511.51 g/mol
Exact Mass511.19
IUPAC NameN-[4-[[2-morpholin-4-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2nc(N3CCOCC3)nc3c2ncn3Cc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C25H24F3N7O2/c1-16(36)30-19-6-8-20(9-7-19)31-22-21-23(33-24(32-22)34-10-12-37-13-11-34)35(15-29-21)14-17-2-4-18(5-3-17)25(26,27)28/h2-9,15H,10-14H2,1H3,(H,30,36)(H,31,32,33)
InChIKeyNYBFRZBAOHTRIS-UHFFFAOYSA-N
XLogP4.43
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.51
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-[[2-(4-morpholin-4-ylanilino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide
CID 117080718
2-morpholin-4-yl-N-phenyl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 117084514
N-[4-[[2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide
CID 117080177
2-morpholin-4-yl-N-(4-phenoxyphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 117086323
6-N-(4-morpholin-4-ylphenyl)-2-N-[4-(trifluoromethyl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
CID 117079961
N,N-diethyl-1-[6-(4-morpholin-4-ylanilino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]piperidine-3-carboxamide
CID 117083961
N-cyclopropyl-2-morpholin-4-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 117079689
N-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 117081666
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
6-N-(4-morpholin-4-ylphenyl)-2-N-(pyridin-3-ylmethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
CID 117090870
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]-N-(3,4,5-trimethoxyphenyl)purin-6-amine
CID 117081798

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-morpholin-4-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide?
The IUPAC name of N-[4-[[2-morpholin-4-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide (CID 117086112) is N-[4-[[2-morpholin-4-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-[4-[[2-morpholin-4-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide?
The canonical SMILES for N-[4-[[2-morpholin-4-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide is CC(=O)Nc1ccc(Nc2nc(N3CCOCC3)nc3c2ncn3Cc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of N-[4-[[2-morpholin-4-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide?
The InChIKey is NYBFRZBAOHTRIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N7O2/c1-16(36)30-19-6-8-20(9-7-19)31-22-21-23(33-24(32-22)34-10-12-37-13-11-34)35(15-29-21)14-17-2-4-18(5-3-17)25(26,27)28/h2-9,15H,10-14H2,1H3,(H,30,36)(H,31,32,33).
What are the key properties of N-[4-[[2-morpholin-4-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide?
N-[4-[[2-morpholin-4-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide has a molecular weight of 511.51 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-morpholin-4-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide is sourced from PubChem (CID 117086112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).