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

C22H22F6N8O4 — CID 86614105

IUPAC6-(benzimidazol-1-yl)-N-(piperidin-4-ylmethyl)-7H-purin-2-amine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc2c(c1)ncn2-c1nc(NCC2CCNCC2)nc2nc[nH]c12
InChIInChI=1S/C18H20N8.2C2HF3O2/c1-2-4-14-13(3-1)23-11-26(14)17-15-16(22-10-21-15)24-18(25-17)20-9-12-5-7-19-8-6-12;2*3-2(4,5)1(6)7/h1-4,10-12,19H,5-9H2,(H2,20,21,22,24,25);2*(H,6,7)
InChIKeyOMTOEVLPSSRKQN-UHFFFAOYSA-N
MW576.46 g/mol
LogP3.37
Rot. Bonds4

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

6-(benzimidazol-1-yl)-N-(piperidin-4-ylmethyl)-7H-purin-2-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 86614105) has the molecular formula C22H22F6N8O4 and a molecular weight of 576.46 g/mol. Its IUPAC name is 6-(benzimidazol-1-yl)-N-(piperidin-4-ylmethyl)-7H-purin-2-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name6-(benzimidazol-1-yl)-N-(piperidin-4-ylmethyl)-7H-purin-2-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID86614105
Molecular FormulaC22H22F6N8O4
Molecular Weight576.46 g/mol
Exact Mass576.17
IUPAC Name6-(benzimidazol-1-yl)-N-(piperidin-4-ylmethyl)-7H-purin-2-amine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc2c(c1)ncn2-c1nc(NCC2CCNCC2)nc2nc[nH]c12
InChIInChI=1S/C18H20N8.2C2HF3O2/c1-2-4-14-13(3-1)23-11-26(14)17-15-16(22-10-21-15)24-18(25-17)20-9-12-5-7-19-8-6-12;2*3-2(4,5)1(6)7/h1-4,10-12,19H,5-9H2,(H2,20,21,22,24,25);2*(H,6,7)
InChIKeyOMTOEVLPSSRKQN-UHFFFAOYSA-N
XLogP3.37
TPSA170.94 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.46
LogP ≤ 53.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-(benzimidazol-1-yl)-N-(piperidin-4-ylmethyl)-7H-purin-2-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 6-(benzimidazol-1-yl)-N-(piperidin-4-ylmethyl)-7H-purin-2-amine;bis(2,2,2-trifluoroacetic acid) (CID 86614105) is 6-(benzimidazol-1-yl)-N-(piperidin-4-ylmethyl)-7H-purin-2-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 6-(benzimidazol-1-yl)-N-(piperidin-4-ylmethyl)-7H-purin-2-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 6-(benzimidazol-1-yl)-N-(piperidin-4-ylmethyl)-7H-purin-2-amine;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc2c(c1)ncn2-c1nc(NCC2CCNCC2)nc2nc[nH]c12.
What is the InChIKey of 6-(benzimidazol-1-yl)-N-(piperidin-4-ylmethyl)-7H-purin-2-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is OMTOEVLPSSRKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N8.2C2HF3O2/c1-2-4-14-13(3-1)23-11-26(14)17-15-16(22-10-21-15)24-18(25-17)20-9-12-5-7-19-8-6-12;2*3-2(4,5)1(6)7/h1-4,10-12,19H,5-9H2,(H2,20,21,22,24,25);2*(H,6,7).
What are the key properties of 6-(benzimidazol-1-yl)-N-(piperidin-4-ylmethyl)-7H-purin-2-amine;bis(2,2,2-trifluoroacetic acid)?
6-(benzimidazol-1-yl)-N-(piperidin-4-ylmethyl)-7H-purin-2-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 576.46 g/mol, XLogP of 3.37, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzimidazol-1-yl)-N-(piperidin-4-ylmethyl)-7H-purin-2-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 86614105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).