2-(6-aminopurin-9-yl)-5-[[methyl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol

C25H29F3N8O4 — CID 77352841

IUPAC2-(6-aminopurin-9-yl)-5-[[methyl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol
SMILESCN(CC1OC(n2cnc3c(N)ncnc32)C(O)C1O)C1CC(CCc2nc3ccc(OC(F)(F)F)cc3[nH]2)C1
InChIInChI=1S/C25H29F3N8O4/c1-35(9-17-20(37)21(38)24(39-17)36-11-32-19-22(29)30-10-31-23(19)36)13-6-12(7-13)2-5-18-33-15-4-3-14(8-16(15)34-18)40-25(26,27)28/h3-4,8,10-13,17,20-21,24,37-38H,2,5-7,9H2,1H3,(H,33,34)(H2,29,30,31)
InChIKeyRTPSMISKNIYLHS-UHFFFAOYSA-N
MW562.55 g/mol
LogP2.15
Rot. Bonds8

About 2-(6-aminopurin-9-yl)-5-[[methyl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol

2-(6-aminopurin-9-yl)-5-[[methyl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol (PubChem CID 77352841) has the molecular formula C25H29F3N8O4 and a molecular weight of 562.55 g/mol. Its IUPAC name is 2-(6-aminopurin-9-yl)-5-[[methyl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol.

Molecular Properties

Compound Name2-(6-aminopurin-9-yl)-5-[[methyl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol
PubChem CID77352841
Molecular FormulaC25H29F3N8O4
Molecular Weight562.55 g/mol
Exact Mass562.23
IUPAC Name2-(6-aminopurin-9-yl)-5-[[methyl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol
SMILESCN(CC1OC(n2cnc3c(N)ncnc32)C(O)C1O)C1CC(CCc2nc3ccc(OC(F)(F)F)cc3[nH]2)C1
InChIInChI=1S/C25H29F3N8O4/c1-35(9-17-20(37)21(38)24(39-17)36-11-32-19-22(29)30-10-31-23(19)36)13-6-12(7-13)2-5-18-33-15-4-3-14(8-16(15)34-18)40-25(26,27)28/h3-4,8,10-13,17,20-21,24,37-38H,2,5-7,9H2,1H3,(H,33,34)(H2,29,30,31)
InChIKeyRTPSMISKNIYLHS-UHFFFAOYSA-N
XLogP2.15
TPSA160.46 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.55
LogP ≤ 52.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 2-(6-aminopurin-9-yl)-5-[[methyl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(6-aminopurin-9-yl)-5-[[methyl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol?
The IUPAC name of 2-(6-aminopurin-9-yl)-5-[[methyl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol (CID 77352841) is 2-(6-aminopurin-9-yl)-5-[[methyl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol.
What is the SMILES notation for 2-(6-aminopurin-9-yl)-5-[[methyl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol?
The canonical SMILES for 2-(6-aminopurin-9-yl)-5-[[methyl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol is CN(CC1OC(n2cnc3c(N)ncnc32)C(O)C1O)C1CC(CCc2nc3ccc(OC(F)(F)F)cc3[nH]2)C1.
What is the InChIKey of 2-(6-aminopurin-9-yl)-5-[[methyl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol?
The InChIKey is RTPSMISKNIYLHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N8O4/c1-35(9-17-20(37)21(38)24(39-17)36-11-32-19-22(29)30-10-31-23(19)36)13-6-12(7-13)2-5-18-33-15-4-3-14(8-16(15)34-18)40-25(26,27)28/h3-4,8,10-13,17,20-21,24,37-38H,2,5-7,9H2,1H3,(H,33,34)(H2,29,30,31).
What are the key properties of 2-(6-aminopurin-9-yl)-5-[[methyl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol?
2-(6-aminopurin-9-yl)-5-[[methyl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol has a molecular weight of 562.55 g/mol, XLogP of 2.15, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-aminopurin-9-yl)-5-[[methyl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol is sourced from PubChem (CID 77352841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).