2-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]-5-nitrobenzaldehyde

C22H19N5O4 — CID 54456511

IUPAC2-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]-5-nitrobenzaldehyde
SMILESCC(C)n1cc(-c2ccc(Oc3ccc([N+](=O)[O-])cc3C=O)cc2)c2c(N)ncnc21
InChIInChI=1S/C22H19N5O4/c1-13(2)26-10-18(20-21(23)24-12-25-22(20)26)14-3-6-17(7-4-14)31-19-8-5-16(27(29)30)9-15(19)11-28/h3-13H,1-2H3,(H2,23,24,25)
InChIKeyWYOBSAHOJNFWPX-UHFFFAOYSA-N
MW417.43 g/mol
LogP4.77
Rot. Bonds6

About 2-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]-5-nitrobenzaldehyde

2-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]-5-nitrobenzaldehyde (PubChem CID 54456511) has the molecular formula C22H19N5O4 and a molecular weight of 417.43 g/mol. Its IUPAC name is 2-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]-5-nitrobenzaldehyde.

Molecular Properties

Compound Name2-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]-5-nitrobenzaldehyde
PubChem CID54456511
Molecular FormulaC22H19N5O4
Molecular Weight417.43 g/mol
Exact Mass417.14
IUPAC Name2-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]-5-nitrobenzaldehyde
SMILESCC(C)n1cc(-c2ccc(Oc3ccc([N+](=O)[O-])cc3C=O)cc2)c2c(N)ncnc21
InChIInChI=1S/C22H19N5O4/c1-13(2)26-10-18(20-21(23)24-12-25-22(20)26)14-3-6-17(7-4-14)31-19-8-5-16(27(29)30)9-15(19)11-28/h3-13H,1-2H3,(H2,23,24,25)
InChIKeyWYOBSAHOJNFWPX-UHFFFAOYSA-N
XLogP4.77
TPSA126.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]-5-nitrophenyl]acetamide
CID 19597537
2-(4-methoxyphenoxy)-5-nitrobenzaldehyde
CID 43113892
5-[4-[4-fluoro-3-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine
CID 118119814
acetic acid;5-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-phenoxybenzaldehyde
CID 86589014
2-(2-hydroxypropoxy)-5-nitrobenzaldehyde
CID 60884121
[2-[2-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]phenyl]urea
CID 67269028
2-(1,3-benzodioxol-5-yloxy)-5-nitrobenzaldehyde
CID 28888032
5-(6-nitro-1-propan-2-ylindol-3-yl)pyridine-2-carbonitrile
CID 57442202
(2S)-2-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-(4-methoxyphenyl)propan-1-ol
CID 101099197
2-(2-methoxyphenoxy)-5-nitrobenzaldehyde
CID 43113890
(1S)-1-[4-(2-fluoro-4-nitrophenoxy)phenyl]ethanamine
CID 63370003
2-(4-ethoxyphenoxy)-5-nitroaniline
CID 62506652

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]-5-nitrobenzaldehyde?
The IUPAC name of 2-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]-5-nitrobenzaldehyde (CID 54456511) is 2-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]-5-nitrobenzaldehyde.
What is the SMILES notation for 2-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]-5-nitrobenzaldehyde?
The canonical SMILES for 2-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]-5-nitrobenzaldehyde is CC(C)n1cc(-c2ccc(Oc3ccc([N+](=O)[O-])cc3C=O)cc2)c2c(N)ncnc21.
What is the InChIKey of 2-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]-5-nitrobenzaldehyde?
The InChIKey is WYOBSAHOJNFWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O4/c1-13(2)26-10-18(20-21(23)24-12-25-22(20)26)14-3-6-17(7-4-14)31-19-8-5-16(27(29)30)9-15(19)11-28/h3-13H,1-2H3,(H2,23,24,25).
What are the key properties of 2-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]-5-nitrobenzaldehyde?
2-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]-5-nitrobenzaldehyde has a molecular weight of 417.43 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]-5-nitrobenzaldehyde is sourced from PubChem (CID 54456511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).