2-morpholin-4-yl-9-thiophen-3-yl-N-[[4-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]purin-6-amine

C22H19F3N8OS — CID 45100428

IUPAC2-morpholin-4-yl-9-thiophen-3-yl-N-[[4-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]purin-6-amine
SMILESFC(F)(F)c1cccc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4-c3ccsc3)nc12
InChIInChI=1S/C22H19F3N8OS/c23-22(24,25)14-2-1-3-15-17(14)29-16(28-15)10-26-19-18-20(33(12-27-18)13-4-9-35-11-13)31-21(30-19)32-5-7-34-8-6-32/h1-4,9,11-12H,5-8,10H2,(H,28,29)(H,26,30,31)
InChIKeyVEWOOMWTTHZXKF-UHFFFAOYSA-N
MW500.51 g/mol
LogP4.22
Rot. Bonds5

About 2-morpholin-4-yl-9-thiophen-3-yl-N-[[4-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]purin-6-amine

2-morpholin-4-yl-9-thiophen-3-yl-N-[[4-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]purin-6-amine (PubChem CID 45100428) has the molecular formula C22H19F3N8OS and a molecular weight of 500.51 g/mol. Its IUPAC name is 2-morpholin-4-yl-9-thiophen-3-yl-N-[[4-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]purin-6-amine.

Molecular Properties

Compound Name2-morpholin-4-yl-9-thiophen-3-yl-N-[[4-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]purin-6-amine
PubChem CID45100428
Molecular FormulaC22H19F3N8OS
Molecular Weight500.51 g/mol
Exact Mass500.14
IUPAC Name2-morpholin-4-yl-9-thiophen-3-yl-N-[[4-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]purin-6-amine
SMILESFC(F)(F)c1cccc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4-c3ccsc3)nc12
InChIInChI=1S/C22H19F3N8OS/c23-22(24,25)14-2-1-3-15-17(14)29-16(28-15)10-26-19-18-20(33(12-27-18)13-4-9-35-11-13)31-21(30-19)32-5-7-34-8-6-32/h1-4,9,11-12H,5-8,10H2,(H,28,29)(H,26,30,31)
InChIKeyVEWOOMWTTHZXKF-UHFFFAOYSA-N
XLogP4.22
TPSA96.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.51
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-yl-9-thiophen-3-yl-N-[[4-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]purin-6-amine?
The IUPAC name of 2-morpholin-4-yl-9-thiophen-3-yl-N-[[4-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]purin-6-amine (CID 45100428) is 2-morpholin-4-yl-9-thiophen-3-yl-N-[[4-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]purin-6-amine.
What is the SMILES notation for 2-morpholin-4-yl-9-thiophen-3-yl-N-[[4-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]purin-6-amine?
The canonical SMILES for 2-morpholin-4-yl-9-thiophen-3-yl-N-[[4-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]purin-6-amine is FC(F)(F)c1cccc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4-c3ccsc3)nc12.
What is the InChIKey of 2-morpholin-4-yl-9-thiophen-3-yl-N-[[4-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]purin-6-amine?
The InChIKey is VEWOOMWTTHZXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N8OS/c23-22(24,25)14-2-1-3-15-17(14)29-16(28-15)10-26-19-18-20(33(12-27-18)13-4-9-35-11-13)31-21(30-19)32-5-7-34-8-6-32/h1-4,9,11-12H,5-8,10H2,(H,28,29)(H,26,30,31).
What are the key properties of 2-morpholin-4-yl-9-thiophen-3-yl-N-[[4-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]purin-6-amine?
2-morpholin-4-yl-9-thiophen-3-yl-N-[[4-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]purin-6-amine has a molecular weight of 500.51 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-yl-9-thiophen-3-yl-N-[[4-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]purin-6-amine is sourced from PubChem (CID 45100428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).