2-[4-[2-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]ethoxy]phenyl]-N-[2-(dimethylamino)ethyl]acetamide;bis(2,2,2-trifluoroacetic acid)

C29H31F6N7O6 — CID 117076941

IUPAC2-[4-[2-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]ethoxy]phenyl]-N-[2-(dimethylamino)ethyl]acetamide;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)CCNC(=O)Cc1ccc(OCCc2nc3ccc(-c4ccnc(N)n4)cc3[nH]2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C25H29N7O2.2C2HF3O2/c1-32(2)13-12-27-24(33)15-17-3-6-19(7-4-17)34-14-10-23-29-21-8-5-18(16-22(21)30-23)20-9-11-28-25(26)31-20;2*3-2(4,5)1(6)7/h3-9,11,16H,10,12-15H2,1-2H3,(H,27,33)(H,29,30)(H2,26,28,31);2*(H,6,7)
InChIKeyWSAUZAPQSDTLSE-UHFFFAOYSA-N
MW687.60 g/mol
LogP3.71
Rot. Bonds10

About 2-[4-[2-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]ethoxy]phenyl]-N-[2-(dimethylamino)ethyl]acetamide;bis(2,2,2-trifluoroacetic acid)

2-[4-[2-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]ethoxy]phenyl]-N-[2-(dimethylamino)ethyl]acetamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 117076941) has the molecular formula C29H31F6N7O6 and a molecular weight of 687.60 g/mol. Its IUPAC name is 2-[4-[2-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]ethoxy]phenyl]-N-[2-(dimethylamino)ethyl]acetamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[4-[2-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]ethoxy]phenyl]-N-[2-(dimethylamino)ethyl]acetamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID117076941
Molecular FormulaC29H31F6N7O6
Molecular Weight687.60 g/mol
Exact Mass687.22
IUPAC Name2-[4-[2-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]ethoxy]phenyl]-N-[2-(dimethylamino)ethyl]acetamide;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)CCNC(=O)Cc1ccc(OCCc2nc3ccc(-c4ccnc(N)n4)cc3[nH]2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C25H29N7O2.2C2HF3O2/c1-32(2)13-12-27-24(33)15-17-3-6-19(7-4-17)34-14-10-23-29-21-8-5-18(16-22(21)30-23)20-9-11-28-25(26)31-20;2*3-2(4,5)1(6)7/h3-9,11,16H,10,12-15H2,1-2H3,(H,27,33)(H,29,30)(H2,26,28,31);2*(H,6,7)
InChIKeyWSAUZAPQSDTLSE-UHFFFAOYSA-N
XLogP3.71
TPSA196.65 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500687.60
LogP ≤ 53.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]ethoxy]phenyl]-N-[2-(dimethylamino)ethyl]acetamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[4-[2-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]ethoxy]phenyl]-N-[2-(dimethylamino)ethyl]acetamide;bis(2,2,2-trifluoroacetic acid) (CID 117076941) is 2-[4-[2-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]ethoxy]phenyl]-N-[2-(dimethylamino)ethyl]acetamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[4-[2-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]ethoxy]phenyl]-N-[2-(dimethylamino)ethyl]acetamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[4-[2-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]ethoxy]phenyl]-N-[2-(dimethylamino)ethyl]acetamide;bis(2,2,2-trifluoroacetic acid) is CN(C)CCNC(=O)Cc1ccc(OCCc2nc3ccc(-c4ccnc(N)n4)cc3[nH]2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[4-[2-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]ethoxy]phenyl]-N-[2-(dimethylamino)ethyl]acetamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is WSAUZAPQSDTLSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O2.2C2HF3O2/c1-32(2)13-12-27-24(33)15-17-3-6-19(7-4-17)34-14-10-23-29-21-8-5-18(16-22(21)30-23)20-9-11-28-25(26)31-20;2*3-2(4,5)1(6)7/h3-9,11,16H,10,12-15H2,1-2H3,(H,27,33)(H,29,30)(H2,26,28,31);2*(H,6,7).
What are the key properties of 2-[4-[2-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]ethoxy]phenyl]-N-[2-(dimethylamino)ethyl]acetamide;bis(2,2,2-trifluoroacetic acid)?
2-[4-[2-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]ethoxy]phenyl]-N-[2-(dimethylamino)ethyl]acetamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 687.60 g/mol, XLogP of 3.71, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]ethoxy]phenyl]-N-[2-(dimethylamino)ethyl]acetamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117076941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).