6-N-(1H-benzimidazol-2-ylmethyl)-2-N-pyrazin-2-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine

C25H19F3N10 — CID 117092634

IUPAC6-N-(1H-benzimidazol-2-ylmethyl)-2-N-pyrazin-2-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
SMILESFC(F)(F)c1ccc(Cn2cnc3c(NCc4nc5ccccc5[nH]4)nc(Nc4cnccn4)nc32)cc1
InChIInChI=1S/C25H19F3N10/c26-25(27,28)16-7-5-15(6-8-16)13-38-14-32-21-22(31-12-20-33-17-3-1-2-4-18(17)34-20)36-24(37-23(21)38)35-19-11-29-9-10-30-19/h1-11,14H,12-13H2,(H,33,34)(H2,30,31,35,36,37)
InChIKeyIGBWPCRNRKZIJS-UHFFFAOYSA-N
MW516.49 g/mol
LogP4.92
Rot. Bonds7

About 6-N-(1H-benzimidazol-2-ylmethyl)-2-N-pyrazin-2-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine

6-N-(1H-benzimidazol-2-ylmethyl)-2-N-pyrazin-2-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine (PubChem CID 117092634) has the molecular formula C25H19F3N10 and a molecular weight of 516.49 g/mol. Its IUPAC name is 6-N-(1H-benzimidazol-2-ylmethyl)-2-N-pyrazin-2-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine.

Molecular Properties

Compound Name6-N-(1H-benzimidazol-2-ylmethyl)-2-N-pyrazin-2-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
PubChem CID117092634
Molecular FormulaC25H19F3N10
Molecular Weight516.49 g/mol
Exact Mass516.17
IUPAC Name6-N-(1H-benzimidazol-2-ylmethyl)-2-N-pyrazin-2-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
SMILESFC(F)(F)c1ccc(Cn2cnc3c(NCc4nc5ccccc5[nH]4)nc(Nc4cnccn4)nc32)cc1
InChIInChI=1S/C25H19F3N10/c26-25(27,28)16-7-5-15(6-8-16)13-38-14-32-21-22(31-12-20-33-17-3-1-2-4-18(17)34-20)36-24(37-23(21)38)35-19-11-29-9-10-30-19/h1-11,14H,12-13H2,(H,33,34)(H2,30,31,35,36,37)
InChIKeyIGBWPCRNRKZIJS-UHFFFAOYSA-N
XLogP4.92
TPSA122.12 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.49
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-N-(1H-benzimidazol-2-ylmethyl)-2-N-pyrazin-2-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?
The IUPAC name of 6-N-(1H-benzimidazol-2-ylmethyl)-2-N-pyrazin-2-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine (CID 117092634) is 6-N-(1H-benzimidazol-2-ylmethyl)-2-N-pyrazin-2-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine.
What is the SMILES notation for 6-N-(1H-benzimidazol-2-ylmethyl)-2-N-pyrazin-2-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?
The canonical SMILES for 6-N-(1H-benzimidazol-2-ylmethyl)-2-N-pyrazin-2-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine is FC(F)(F)c1ccc(Cn2cnc3c(NCc4nc5ccccc5[nH]4)nc(Nc4cnccn4)nc32)cc1.
What is the InChIKey of 6-N-(1H-benzimidazol-2-ylmethyl)-2-N-pyrazin-2-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?
The InChIKey is IGBWPCRNRKZIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N10/c26-25(27,28)16-7-5-15(6-8-16)13-38-14-32-21-22(31-12-20-33-17-3-1-2-4-18(17)34-20)36-24(37-23(21)38)35-19-11-29-9-10-30-19/h1-11,14H,12-13H2,(H,33,34)(H2,30,31,35,36,37).
What are the key properties of 6-N-(1H-benzimidazol-2-ylmethyl)-2-N-pyrazin-2-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?
6-N-(1H-benzimidazol-2-ylmethyl)-2-N-pyrazin-2-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine has a molecular weight of 516.49 g/mol, XLogP of 4.92, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(1H-benzimidazol-2-ylmethyl)-2-N-pyrazin-2-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine is sourced from PubChem (CID 117092634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).