5-[4-(3-phenylmethoxyphenoxy)phenyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine

C28H26N4O2 — CID 118119843

IUPAC5-[4-(3-phenylmethoxyphenoxy)phenyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCC(C)n1cc(-c2ccc(Oc3cccc(OCc4ccccc4)c3)cc2)c2c(N)ncnc21
InChIInChI=1S/C28H26N4O2/c1-19(2)32-16-25(26-27(29)30-18-31-28(26)32)21-11-13-22(14-12-21)34-24-10-6-9-23(15-24)33-17-20-7-4-3-5-8-20/h3-16,18-19H,17H2,1-2H3,(H2,29,30,31)
InChIKeyFWHDVGRIAOBTGJ-UHFFFAOYSA-N
MW450.54 g/mol
LogP6.63
Rot. Bonds7

About 5-[4-(3-phenylmethoxyphenoxy)phenyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine

5-[4-(3-phenylmethoxyphenoxy)phenyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 118119843) has the molecular formula C28H26N4O2 and a molecular weight of 450.54 g/mol. Its IUPAC name is 5-[4-(3-phenylmethoxyphenoxy)phenyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name5-[4-(3-phenylmethoxyphenoxy)phenyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID118119843
Molecular FormulaC28H26N4O2
Molecular Weight450.54 g/mol
Exact Mass450.21
IUPAC Name5-[4-(3-phenylmethoxyphenoxy)phenyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCC(C)n1cc(-c2ccc(Oc3cccc(OCc4ccccc4)c3)cc2)c2c(N)ncnc21
InChIInChI=1S/C28H26N4O2/c1-19(2)32-16-25(26-27(29)30-18-31-28(26)32)21-11-13-22(14-12-21)34-24-10-6-9-23(15-24)33-17-20-7-4-3-5-8-20/h3-16,18-19H,17H2,1-2H3,(H2,29,30,31)
InChIKeyFWHDVGRIAOBTGJ-UHFFFAOYSA-N
XLogP6.63
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.54
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]propane-1,3-diol
CID 19597498
5-[4-[4-fluoro-3-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine
CID 118119814
4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenol
CID 19597475
2-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]-6-(2,2,2-trifluoroethoxy)benzonitrile
CID 57238861
4-(3-phenylmethoxyphenoxy)aniline
CID 89036367
7-tert-butyl-5-(3-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 19597449
ethane;1-methyl-4-(3-phenylmethoxyphenoxy)benzene
CID 142197636
(2S)-2-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-(4-methoxyphenyl)propan-1-ol
CID 101099197
[5-(4-chloro-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-2-phenoxyphenyl]methanol
CID 54165380
2-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]-5-nitrobenzaldehyde
CID 54456511
7-[4-(dimethylamino)cyclohexyl]-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 10366034
1-[4-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]ethanone
CID 59757863

Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-phenylmethoxyphenoxy)phenyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 5-[4-(3-phenylmethoxyphenoxy)phenyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine (CID 118119843) is 5-[4-(3-phenylmethoxyphenoxy)phenyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 5-[4-(3-phenylmethoxyphenoxy)phenyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 5-[4-(3-phenylmethoxyphenoxy)phenyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine is CC(C)n1cc(-c2ccc(Oc3cccc(OCc4ccccc4)c3)cc2)c2c(N)ncnc21.
What is the InChIKey of 5-[4-(3-phenylmethoxyphenoxy)phenyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is FWHDVGRIAOBTGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O2/c1-19(2)32-16-25(26-27(29)30-18-31-28(26)32)21-11-13-22(14-12-21)34-24-10-6-9-23(15-24)33-17-20-7-4-3-5-8-20/h3-16,18-19H,17H2,1-2H3,(H2,29,30,31).
What are the key properties of 5-[4-(3-phenylmethoxyphenoxy)phenyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine?
5-[4-(3-phenylmethoxyphenoxy)phenyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 450.54 g/mol, XLogP of 6.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-phenylmethoxyphenoxy)phenyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 118119843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).