9-methyl-N-[(1S)-1-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]purine-6-carboxamide

C40H30F6N16O4 — CID 158153495

IUPAC9-methyl-N-[(1S)-1-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]purine-6-carboxamide
SMILESC[C@H](NC(=O)c1ncnc2c1ncn2C)c1cc(-c2nc3ccc(C(F)(F)F)cc3[nH]2)no1.C[C@H](NC(=O)c1ncnc2c1ncn2C)c1cc(-c2nc3ccc(C(F)(F)F)cc3[nH]2)no1
InChIInChI=1S/2C20H15F3N8O2/c2*1-9(27-19(32)16-15-18(25-7-24-16)31(2)8-26-15)14-6-13(30-33-14)17-28-11-4-3-10(20(21,22)23)5-12(11)29-17/h2*3-9H,1-2H3,(H,27,32)(H,28,29)/t2*9-/m00/s1
InChIKeyFVKDCAFDRPTPTQ-XFNAGHOKSA-N
MW912.78 g/mol
LogP6.81
Rot. Bonds8

About 9-methyl-N-[(1S)-1-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]purine-6-carboxamide

9-methyl-N-[(1S)-1-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]purine-6-carboxamide (PubChem CID 158153495) has the molecular formula C40H30F6N16O4 and a molecular weight of 912.78 g/mol. Its IUPAC name is 9-methyl-N-[(1S)-1-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]purine-6-carboxamide.

Molecular Properties

Compound Name9-methyl-N-[(1S)-1-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]purine-6-carboxamide
PubChem CID158153495
Molecular FormulaC40H30F6N16O4
Molecular Weight912.78 g/mol
Exact Mass912.25
IUPAC Name9-methyl-N-[(1S)-1-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]purine-6-carboxamide
SMILESC[C@H](NC(=O)c1ncnc2c1ncn2C)c1cc(-c2nc3ccc(C(F)(F)F)cc3[nH]2)no1.C[C@H](NC(=O)c1ncnc2c1ncn2C)c1cc(-c2nc3ccc(C(F)(F)F)cc3[nH]2)no1
InChIInChI=1S/2C20H15F3N8O2/c2*1-9(27-19(32)16-15-18(25-7-24-16)31(2)8-26-15)14-6-13(30-33-14)17-28-11-4-3-10(20(21,22)23)5-12(11)29-17/h2*3-9H,1-2H3,(H,27,32)(H,28,29)/t2*9-/m00/s1
InChIKeyFVKDCAFDRPTPTQ-XFNAGHOKSA-N
XLogP6.81
TPSA254.82 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500912.78
LogP ≤ 56.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-N-[(1S)-1-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]purine-6-carboxamide?
The IUPAC name of 9-methyl-N-[(1S)-1-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]purine-6-carboxamide (CID 158153495) is 9-methyl-N-[(1S)-1-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]purine-6-carboxamide.
What is the SMILES notation for 9-methyl-N-[(1S)-1-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]purine-6-carboxamide?
The canonical SMILES for 9-methyl-N-[(1S)-1-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]purine-6-carboxamide is C[C@H](NC(=O)c1ncnc2c1ncn2C)c1cc(-c2nc3ccc(C(F)(F)F)cc3[nH]2)no1.C[C@H](NC(=O)c1ncnc2c1ncn2C)c1cc(-c2nc3ccc(C(F)(F)F)cc3[nH]2)no1.
What is the InChIKey of 9-methyl-N-[(1S)-1-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]purine-6-carboxamide?
The InChIKey is FVKDCAFDRPTPTQ-XFNAGHOKSA-N. The full InChI is InChI=1S/2C20H15F3N8O2/c2*1-9(27-19(32)16-15-18(25-7-24-16)31(2)8-26-15)14-6-13(30-33-14)17-28-11-4-3-10(20(21,22)23)5-12(11)29-17/h2*3-9H,1-2H3,(H,27,32)(H,28,29)/t2*9-/m00/s1.
What are the key properties of 9-methyl-N-[(1S)-1-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]purine-6-carboxamide?
9-methyl-N-[(1S)-1-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]purine-6-carboxamide has a molecular weight of 912.78 g/mol, XLogP of 6.81, 8 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-N-[(1S)-1-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]purine-6-carboxamide is sourced from PubChem (CID 158153495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).