6-N-(2-morpholin-4-ylethyl)-9-thiophen-3-yl-2-N-[4-(trifluoromethyl)phenyl]purine-2,6-diamine

C22H22F3N7OS — CID 117080037

IUPAC6-N-(2-morpholin-4-ylethyl)-9-thiophen-3-yl-2-N-[4-(trifluoromethyl)phenyl]purine-2,6-diamine
SMILESFC(F)(F)c1ccc(Nc2nc(NCCN3CCOCC3)c3ncn(-c4ccsc4)c3n2)cc1
InChIInChI=1S/C22H22F3N7OS/c23-22(24,25)15-1-3-16(4-2-15)28-21-29-19(26-6-7-31-8-10-33-11-9-31)18-20(30-21)32(14-27-18)17-5-12-34-13-17/h1-5,12-14H,6-11H2,(H2,26,28,29,30)
InChIKeyVCTHXUVMPWNCOH-UHFFFAOYSA-N
MW489.53 g/mol
LogP4.38
Rot. Bonds7

About 6-N-(2-morpholin-4-ylethyl)-9-thiophen-3-yl-2-N-[4-(trifluoromethyl)phenyl]purine-2,6-diamine

6-N-(2-morpholin-4-ylethyl)-9-thiophen-3-yl-2-N-[4-(trifluoromethyl)phenyl]purine-2,6-diamine (PubChem CID 117080037) has the molecular formula C22H22F3N7OS and a molecular weight of 489.53 g/mol. Its IUPAC name is 6-N-(2-morpholin-4-ylethyl)-9-thiophen-3-yl-2-N-[4-(trifluoromethyl)phenyl]purine-2,6-diamine.

Molecular Properties

Compound Name6-N-(2-morpholin-4-ylethyl)-9-thiophen-3-yl-2-N-[4-(trifluoromethyl)phenyl]purine-2,6-diamine
PubChem CID117080037
Molecular FormulaC22H22F3N7OS
Molecular Weight489.53 g/mol
Exact Mass489.16
IUPAC Name6-N-(2-morpholin-4-ylethyl)-9-thiophen-3-yl-2-N-[4-(trifluoromethyl)phenyl]purine-2,6-diamine
SMILESFC(F)(F)c1ccc(Nc2nc(NCCN3CCOCC3)c3ncn(-c4ccsc4)c3n2)cc1
InChIInChI=1S/C22H22F3N7OS/c23-22(24,25)15-1-3-16(4-2-15)28-21-29-19(26-6-7-31-8-10-33-11-9-31)18-20(30-21)32(14-27-18)17-5-12-34-13-17/h1-5,12-14H,6-11H2,(H2,26,28,29,30)
InChIKeyVCTHXUVMPWNCOH-UHFFFAOYSA-N
XLogP4.38
TPSA80.13 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.53
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 6-N-(2-morpholin-4-ylethyl)-9-thiophen-3-yl-2-N-[4-(trifluoromethyl)phenyl]purine-2,6-diamine with MolForge

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Related Compounds

N-(2-morpholin-4-ylethyl)-2-phenyl-9-thiophen-3-ylpurin-6-amine
CID 117089203
6-N-[2-(4-methoxyphenyl)ethyl]-2-N-(4-morpholin-4-ylphenyl)-9-thiophen-3-ylpurine-2,6-diamine
CID 117087145
5-methyl-4-N-(2-morpholin-4-ylethyl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 117092137
2-N-[3-(dimethylamino)phenyl]-6-N-(2-morpholin-4-ylethyl)-9-phenylpurine-2,6-diamine
CID 117086163
6-N-(2-phenoxyethyl)-9-phenyl-2-N-[4-(trifluoromethyl)phenyl]purine-2,6-diamine
CID 117088420
1-[3-[[2-(4-imidazol-1-ylanilino)-9-thiophen-3-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one
CID 117080874
6-N-benzyl-2-N-(2-morpholin-4-ylethyl)-9-phenylpurine-2,6-diamine
CID 117091551
6-N-(2-morpholin-4-ylethyl)-9-propan-2-yl-2-N-pyridin-4-ylpurine-2,6-diamine
CID 117091293
2-N-(4-morpholin-4-ylphenyl)-6-N-(2-phenoxyethyl)-9-phenylpurine-2,6-diamine
CID 117089790
6-N-(4-morpholin-4-ylphenyl)-2-N-[4-(trifluoromethyl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
CID 117079961
1-[3-[[2-(pyrimidin-4-ylamino)-9-thiophen-3-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one
CID 117081849
2-N-(2-morpholin-4-ylethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine
CID 117080394

Frequently Asked Questions

What is the IUPAC name of 6-N-(2-morpholin-4-ylethyl)-9-thiophen-3-yl-2-N-[4-(trifluoromethyl)phenyl]purine-2,6-diamine?
The IUPAC name of 6-N-(2-morpholin-4-ylethyl)-9-thiophen-3-yl-2-N-[4-(trifluoromethyl)phenyl]purine-2,6-diamine (CID 117080037) is 6-N-(2-morpholin-4-ylethyl)-9-thiophen-3-yl-2-N-[4-(trifluoromethyl)phenyl]purine-2,6-diamine.
What is the SMILES notation for 6-N-(2-morpholin-4-ylethyl)-9-thiophen-3-yl-2-N-[4-(trifluoromethyl)phenyl]purine-2,6-diamine?
The canonical SMILES for 6-N-(2-morpholin-4-ylethyl)-9-thiophen-3-yl-2-N-[4-(trifluoromethyl)phenyl]purine-2,6-diamine is FC(F)(F)c1ccc(Nc2nc(NCCN3CCOCC3)c3ncn(-c4ccsc4)c3n2)cc1.
What is the InChIKey of 6-N-(2-morpholin-4-ylethyl)-9-thiophen-3-yl-2-N-[4-(trifluoromethyl)phenyl]purine-2,6-diamine?
The InChIKey is VCTHXUVMPWNCOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N7OS/c23-22(24,25)15-1-3-16(4-2-15)28-21-29-19(26-6-7-31-8-10-33-11-9-31)18-20(30-21)32(14-27-18)17-5-12-34-13-17/h1-5,12-14H,6-11H2,(H2,26,28,29,30).
What are the key properties of 6-N-(2-morpholin-4-ylethyl)-9-thiophen-3-yl-2-N-[4-(trifluoromethyl)phenyl]purine-2,6-diamine?
6-N-(2-morpholin-4-ylethyl)-9-thiophen-3-yl-2-N-[4-(trifluoromethyl)phenyl]purine-2,6-diamine has a molecular weight of 489.53 g/mol, XLogP of 4.38, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(2-morpholin-4-ylethyl)-9-thiophen-3-yl-2-N-[4-(trifluoromethyl)phenyl]purine-2,6-diamine is sourced from PubChem (CID 117080037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).