3-(4-methoxy-3-methylphenyl)-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine;2,2,2-trifluoroacetic acid

C28H23F3N4O3 — CID 24875042

IUPAC3-(4-methoxy-3-methylphenyl)-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(C2(c3cccc(-c4cncnc4)c3)N=C(N)c3ccccc32)cc1C.O=C(O)C(F)(F)F
InChIInChI=1S/C26H22N4O.C2HF3O2/c1-17-12-21(10-11-24(17)31-2)26(23-9-4-3-8-22(23)25(27)30-26)20-7-5-6-18(13-20)19-14-28-16-29-15-19;3-2(4,5)1(6)7/h3-16H,1-2H3,(H2,27,30);(H,6,7)
InChIKeySNPJMUOGKNZXET-UHFFFAOYSA-N
MW520.51 g/mol
LogP5.10
Rot. Bonds4

About 3-(4-methoxy-3-methylphenyl)-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine;2,2,2-trifluoroacetic acid

3-(4-methoxy-3-methylphenyl)-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine;2,2,2-trifluoroacetic acid (PubChem CID 24875042) has the molecular formula C28H23F3N4O3 and a molecular weight of 520.51 g/mol. Its IUPAC name is 3-(4-methoxy-3-methylphenyl)-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(4-methoxy-3-methylphenyl)-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine;2,2,2-trifluoroacetic acid
PubChem CID24875042
Molecular FormulaC28H23F3N4O3
Molecular Weight520.51 g/mol
Exact Mass520.17
IUPAC Name3-(4-methoxy-3-methylphenyl)-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(C2(c3cccc(-c4cncnc4)c3)N=C(N)c3ccccc32)cc1C.O=C(O)C(F)(F)F
InChIInChI=1S/C26H22N4O.C2HF3O2/c1-17-12-21(10-11-24(17)31-2)26(23-9-4-3-8-22(23)25(27)30-26)20-7-5-6-18(13-20)19-14-28-16-29-15-19;3-2(4,5)1(6)7/h3-16H,1-2H3,(H2,27,30);(H,6,7)
InChIKeySNPJMUOGKNZXET-UHFFFAOYSA-N
XLogP5.10
TPSA110.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.51
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-[3-[(2,4-Diaminopyrimidin-5-yl)methyl]-4-methoxy-phenyl]hexanoic acid
CID 504026
(2s)-2-(4-Methoxy-3,5-Dimethylphenyl)-5-Methyl-2-(3-Pyrimidin-5-Ylphenyl)-2h-Imidazol-4-Amine
CID 49836033
8-(3-(Pyrimidin-5-yl)phenyl)-8-(4-(trifluoromethoxy)phenyl)-2,3,4,8-tetrahydroimidazo[1,5-a]pyrimidin-6-amine
CID 11510740
2-amino-4-(4-fluoro-3-(pyrimidin-5-yl)phenyl)-4-(4-methoxy-3-methylphenyl)-1-methyl-1H-imidazol-5(4H)-one
CID 11517020
(8R)-8-(3-Pyrimidin-5-ylphenyl)-8-[4-(trifluoromethoxy)phenyl]-2,3,4,8-tetrahydroimidazo[1,5-a]pyrimidin-6-amine
CID 11539712
2-amino-4-(4-methoxy-3-methylphenyl)-1-methyl-4-(3-(pyrimidin-5-yl)phenyl)-1H-imidazol-5(4H)-one
CID 11668187
(8S)-8-(3-Pyrimidin-5-ylphenyl)-8-[4-(trifluoromethoxy)phenyl]-2,3,4,8-tetrahydroimidazo[1,5-a]pyrimidin-6-amine
CID 11705108
8-(4-Methoxyphenyl)-8-(3-(pyrimidin-5-yl)phenyl)-2,3,4,8-tetrahydroimidazo[1,5-a]pyrimidin-6-amine
CID 11711024
3,3-Difluoro-8-(4-methoxyphenyl)-8-(3-pyrimidin-5-ylphenyl)-2,3,4,8-tetrahydroimidazo[1,5-a]pyrimidin-6-amine
CID 24873157
5-(3-Amino-4-fluoro-1-(3-(pyrimidin-5-yl)phenyl)-1H-isoindol-1-yl)-2-methoxy-3-methylbenzonitrile
CID 46203391
4-Fluoro-1-(4-methoxyphenyl)-1-(3-(pyrimidin-5-yl)phenyl)-1H-isoindol-3-amine
CID 46206296
4-Fluoro-1-(2-methoxypyridin-4-yl)-1-(3-(pyrimidin-5-yl)phenyl)-1H-isoindol-3-amine
CID 46206977

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxy-3-methylphenyl)-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(4-methoxy-3-methylphenyl)-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine;2,2,2-trifluoroacetic acid (CID 24875042) is 3-(4-methoxy-3-methylphenyl)-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(4-methoxy-3-methylphenyl)-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(4-methoxy-3-methylphenyl)-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine;2,2,2-trifluoroacetic acid is COc1ccc(C2(c3cccc(-c4cncnc4)c3)N=C(N)c3ccccc32)cc1C.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(4-methoxy-3-methylphenyl)-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine;2,2,2-trifluoroacetic acid?
The InChIKey is SNPJMUOGKNZXET-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O.C2HF3O2/c1-17-12-21(10-11-24(17)31-2)26(23-9-4-3-8-22(23)25(27)30-26)20-7-5-6-18(13-20)19-14-28-16-29-15-19;3-2(4,5)1(6)7/h3-16H,1-2H3,(H2,27,30);(H,6,7).
What are the key properties of 3-(4-methoxy-3-methylphenyl)-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine;2,2,2-trifluoroacetic acid?
3-(4-methoxy-3-methylphenyl)-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine;2,2,2-trifluoroacetic acid has a molecular weight of 520.51 g/mol, XLogP of 5.10, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxy-3-methylphenyl)-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 24875042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).