4-[2-[amino-(4-methoxyphenyl)methyl]-6-fluoro-1H-benzimidazol-5-yl]pyrimidin-2-amine;tris(2,2,2-trifluoroacetate)

C25H17F10N6O7-3 — CID 117075546

IUPAC4-[2-[amino-(4-methoxyphenyl)methyl]-6-fluoro-1H-benzimidazol-5-yl]pyrimidin-2-amine;tris(2,2,2-trifluoroacetate)
SMILESCOc1ccc(C(N)c2nc3cc(-c4ccnc(N)n4)c(F)cc3[nH]2)cc1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C19H17FN6O.3C2HF3O2/c1-27-11-4-2-10(3-5-11)17(21)18-24-15-8-12(13(20)9-16(15)25-18)14-6-7-23-19(22)26-14;3*3-2(4,5)1(6)7/h2-9,17H,21H2,1H3,(H,24,25)(H2,22,23,26);3*(H,6,7)/p-3
InChIKeyLWAPUBBRUKFTDR-UHFFFAOYSA-K
MW703.43 g/mol
LogP0.69
Rot. Bonds4

About 4-[2-[amino-(4-methoxyphenyl)methyl]-6-fluoro-1H-benzimidazol-5-yl]pyrimidin-2-amine;tris(2,2,2-trifluoroacetate)

4-[2-[amino-(4-methoxyphenyl)methyl]-6-fluoro-1H-benzimidazol-5-yl]pyrimidin-2-amine;tris(2,2,2-trifluoroacetate) (PubChem CID 117075546) has the molecular formula C25H17F10N6O7-3 and a molecular weight of 703.43 g/mol. Its IUPAC name is 4-[2-[amino-(4-methoxyphenyl)methyl]-6-fluoro-1H-benzimidazol-5-yl]pyrimidin-2-amine;tris(2,2,2-trifluoroacetate).

Molecular Properties

Compound Name4-[2-[amino-(4-methoxyphenyl)methyl]-6-fluoro-1H-benzimidazol-5-yl]pyrimidin-2-amine;tris(2,2,2-trifluoroacetate)
PubChem CID117075546
Molecular FormulaC25H17F10N6O7-3
Molecular Weight703.43 g/mol
Exact Mass703.10
IUPAC Name4-[2-[amino-(4-methoxyphenyl)methyl]-6-fluoro-1H-benzimidazol-5-yl]pyrimidin-2-amine;tris(2,2,2-trifluoroacetate)
SMILESCOc1ccc(C(N)c2nc3cc(-c4ccnc(N)n4)c(F)cc3[nH]2)cc1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C19H17FN6O.3C2HF3O2/c1-27-11-4-2-10(3-5-11)17(21)18-24-15-8-12(13(20)9-16(15)25-18)14-6-7-23-19(22)26-14;3*3-2(4,5)1(6)7/h2-9,17H,21H2,1H3,(H,24,25)(H2,22,23,26);3*(H,6,7)/p-3
InChIKeyLWAPUBBRUKFTDR-UHFFFAOYSA-K
XLogP0.69
TPSA236.12 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.43
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[amino-(4-methoxyphenyl)methyl]-6-fluoro-1H-benzimidazol-5-yl]pyrimidin-2-amine;tris(2,2,2-trifluoroacetate)?
The IUPAC name of 4-[2-[amino-(4-methoxyphenyl)methyl]-6-fluoro-1H-benzimidazol-5-yl]pyrimidin-2-amine;tris(2,2,2-trifluoroacetate) (CID 117075546) is 4-[2-[amino-(4-methoxyphenyl)methyl]-6-fluoro-1H-benzimidazol-5-yl]pyrimidin-2-amine;tris(2,2,2-trifluoroacetate).
What is the SMILES notation for 4-[2-[amino-(4-methoxyphenyl)methyl]-6-fluoro-1H-benzimidazol-5-yl]pyrimidin-2-amine;tris(2,2,2-trifluoroacetate)?
The canonical SMILES for 4-[2-[amino-(4-methoxyphenyl)methyl]-6-fluoro-1H-benzimidazol-5-yl]pyrimidin-2-amine;tris(2,2,2-trifluoroacetate) is COc1ccc(C(N)c2nc3cc(-c4ccnc(N)n4)c(F)cc3[nH]2)cc1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.
What is the InChIKey of 4-[2-[amino-(4-methoxyphenyl)methyl]-6-fluoro-1H-benzimidazol-5-yl]pyrimidin-2-amine;tris(2,2,2-trifluoroacetate)?
The InChIKey is LWAPUBBRUKFTDR-UHFFFAOYSA-K. The full InChI is InChI=1S/C19H17FN6O.3C2HF3O2/c1-27-11-4-2-10(3-5-11)17(21)18-24-15-8-12(13(20)9-16(15)25-18)14-6-7-23-19(22)26-14;3*3-2(4,5)1(6)7/h2-9,17H,21H2,1H3,(H,24,25)(H2,22,23,26);3*(H,6,7)/p-3.
What are the key properties of 4-[2-[amino-(4-methoxyphenyl)methyl]-6-fluoro-1H-benzimidazol-5-yl]pyrimidin-2-amine;tris(2,2,2-trifluoroacetate)?
4-[2-[amino-(4-methoxyphenyl)methyl]-6-fluoro-1H-benzimidazol-5-yl]pyrimidin-2-amine;tris(2,2,2-trifluoroacetate) has a molecular weight of 703.43 g/mol, XLogP of 0.69, 4 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[amino-(4-methoxyphenyl)methyl]-6-fluoro-1H-benzimidazol-5-yl]pyrimidin-2-amine;tris(2,2,2-trifluoroacetate) is sourced from PubChem (CID 117075546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).