1-[6-(benzimidazol-1-yl)-7H-purin-2-yl]piperidin-4-amine;bis(2,2,2-trifluoroacetic acid)

C21H20F6N8O4 — CID 86614103

IUPAC1-[6-(benzimidazol-1-yl)-7H-purin-2-yl]piperidin-4-amine;bis(2,2,2-trifluoroacetic acid)
SMILESNC1CCN(c2nc(-n3cnc4ccccc43)c3[nH]cnc3n2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H18N8.2C2HF3O2/c18-11-5-7-24(8-6-11)17-22-15-14(19-9-20-15)16(23-17)25-10-21-12-3-1-2-4-13(12)25;2*3-2(4,5)1(6)7/h1-4,9-11H,5-8,18H2,(H,19,20,22,23);2*(H,6,7)
InChIKeyOUUJASIHGZCPGD-UHFFFAOYSA-N
MW562.43 g/mol
LogP2.89
Rot. Bonds2

About 1-[6-(benzimidazol-1-yl)-7H-purin-2-yl]piperidin-4-amine;bis(2,2,2-trifluoroacetic acid)

1-[6-(benzimidazol-1-yl)-7H-purin-2-yl]piperidin-4-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 86614103) has the molecular formula C21H20F6N8O4 and a molecular weight of 562.43 g/mol. Its IUPAC name is 1-[6-(benzimidazol-1-yl)-7H-purin-2-yl]piperidin-4-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-[6-(benzimidazol-1-yl)-7H-purin-2-yl]piperidin-4-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID86614103
Molecular FormulaC21H20F6N8O4
Molecular Weight562.43 g/mol
Exact Mass562.15
IUPAC Name1-[6-(benzimidazol-1-yl)-7H-purin-2-yl]piperidin-4-amine;bis(2,2,2-trifluoroacetic acid)
SMILESNC1CCN(c2nc(-n3cnc4ccccc43)c3[nH]cnc3n2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H18N8.2C2HF3O2/c18-11-5-7-24(8-6-11)17-22-15-14(19-9-20-15)16(23-17)25-10-21-12-3-1-2-4-13(12)25;2*3-2(4,5)1(6)7/h1-4,9-11H,5-8,18H2,(H,19,20,22,23);2*(H,6,7)
InChIKeyOUUJASIHGZCPGD-UHFFFAOYSA-N
XLogP2.89
TPSA176.14 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.43
LogP ≤ 52.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(benzimidazol-1-yl)-7H-purin-2-yl]piperidin-4-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-[6-(benzimidazol-1-yl)-7H-purin-2-yl]piperidin-4-amine;bis(2,2,2-trifluoroacetic acid) (CID 86614103) is 1-[6-(benzimidazol-1-yl)-7H-purin-2-yl]piperidin-4-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-[6-(benzimidazol-1-yl)-7H-purin-2-yl]piperidin-4-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-[6-(benzimidazol-1-yl)-7H-purin-2-yl]piperidin-4-amine;bis(2,2,2-trifluoroacetic acid) is NC1CCN(c2nc(-n3cnc4ccccc43)c3[nH]cnc3n2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[6-(benzimidazol-1-yl)-7H-purin-2-yl]piperidin-4-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is OUUJASIHGZCPGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N8.2C2HF3O2/c18-11-5-7-24(8-6-11)17-22-15-14(19-9-20-15)16(23-17)25-10-21-12-3-1-2-4-13(12)25;2*3-2(4,5)1(6)7/h1-4,9-11H,5-8,18H2,(H,19,20,22,23);2*(H,6,7).
What are the key properties of 1-[6-(benzimidazol-1-yl)-7H-purin-2-yl]piperidin-4-amine;bis(2,2,2-trifluoroacetic acid)?
1-[6-(benzimidazol-1-yl)-7H-purin-2-yl]piperidin-4-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 562.43 g/mol, XLogP of 2.89, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(benzimidazol-1-yl)-7H-purin-2-yl]piperidin-4-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 86614103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).