2-[2-[[7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]ethoxy]ethanol

C23H24N4O3 — CID 4207963

IUPAC2-[2-[[7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]ethoxy]ethanol
SMILESCOc1ccc(-n2cc(-c3ccccc3)c3c(NCCOCCO)ncnc32)cc1
InChIInChI=1S/C23H24N4O3/c1-29-19-9-7-18(8-10-19)27-15-20(17-5-3-2-4-6-17)21-22(25-16-26-23(21)27)24-11-13-30-14-12-28/h2-10,15-16,28H,11-14H2,1H3,(H,24,25,26)
InChIKeyTWNJYCIPRZLHKQ-UHFFFAOYSA-N
MW404.47 g/mol
LogP3.52
Rot. Bonds9

About 2-[2-[[7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]ethoxy]ethanol

2-[2-[[7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]ethoxy]ethanol (PubChem CID 4207963) has the molecular formula C23H24N4O3 and a molecular weight of 404.47 g/mol. Its IUPAC name is 2-[2-[[7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]ethoxy]ethanol.

Molecular Properties

Compound Name2-[2-[[7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]ethoxy]ethanol
PubChem CID4207963
Molecular FormulaC23H24N4O3
Molecular Weight404.47 g/mol
Exact Mass404.18
IUPAC Name2-[2-[[7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]ethoxy]ethanol
SMILESCOc1ccc(-n2cc(-c3ccccc3)c3c(NCCOCCO)ncnc32)cc1
InChIInChI=1S/C23H24N4O3/c1-29-19-9-7-18(8-10-19)27-15-20(17-5-3-2-4-6-17)21-22(25-16-26-23(21)27)24-11-13-30-14-12-28/h2-10,15-16,28H,11-14H2,1H3,(H,24,25,26)
InChIKeyTWNJYCIPRZLHKQ-UHFFFAOYSA-N
XLogP3.52
TPSA81.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]ethoxy]ethanol?
The IUPAC name of 2-[2-[[7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]ethoxy]ethanol (CID 4207963) is 2-[2-[[7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]ethoxy]ethanol.
What is the SMILES notation for 2-[2-[[7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]ethoxy]ethanol?
The canonical SMILES for 2-[2-[[7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]ethoxy]ethanol is COc1ccc(-n2cc(-c3ccccc3)c3c(NCCOCCO)ncnc32)cc1.
What is the InChIKey of 2-[2-[[7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]ethoxy]ethanol?
The InChIKey is TWNJYCIPRZLHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3/c1-29-19-9-7-18(8-10-19)27-15-20(17-5-3-2-4-6-17)21-22(25-16-26-23(21)27)24-11-13-30-14-12-28/h2-10,15-16,28H,11-14H2,1H3,(H,24,25,26).
What are the key properties of 2-[2-[[7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]ethoxy]ethanol?
2-[2-[[7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]ethoxy]ethanol has a molecular weight of 404.47 g/mol, XLogP of 3.52, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]ethoxy]ethanol is sourced from PubChem (CID 4207963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).