3-[4-amino-7-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenol

C22H23N5O3 — CID 44565861

IUPAC3-[4-amino-7-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenol
SMILESNc1ncnc2c1c(-c1cccc(O)c1)cn2-c1ccc(OCCNCCO)cc1
InChIInChI=1S/C22H23N5O3/c23-21-20-19(15-2-1-3-17(29)12-15)13-27(22(20)26-14-25-21)16-4-6-18(7-5-16)30-11-9-24-8-10-28/h1-7,12-14,24,28-29H,8-11H2,(H2,23,25,26)
InChIKeyZLWLGAHYICQJMI-UHFFFAOYSA-N
MW405.46 g/mol
LogP2.34
Rot. Bonds8

About 3-[4-amino-7-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenol

3-[4-amino-7-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenol (PubChem CID 44565861) has the molecular formula C22H23N5O3 and a molecular weight of 405.46 g/mol. Its IUPAC name is 3-[4-amino-7-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenol.

Molecular Properties

Compound Name3-[4-amino-7-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenol
PubChem CID44565861
Molecular FormulaC22H23N5O3
Molecular Weight405.46 g/mol
Exact Mass405.18
IUPAC Name3-[4-amino-7-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenol
SMILESNc1ncnc2c1c(-c1cccc(O)c1)cn2-c1ccc(OCCNCCO)cc1
InChIInChI=1S/C22H23N5O3/c23-21-20-19(15-2-1-3-17(29)12-15)13-27(22(20)26-14-25-21)16-4-6-18(7-5-16)30-11-9-24-8-10-28/h1-7,12-14,24,28-29H,8-11H2,(H2,23,25,26)
InChIKeyZLWLGAHYICQJMI-UHFFFAOYSA-N
XLogP2.34
TPSA118.45 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 52.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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 3-[4-amino-7-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenol?
The IUPAC name of 3-[4-amino-7-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenol (CID 44565861) is 3-[4-amino-7-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenol.
What is the SMILES notation for 3-[4-amino-7-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenol?
The canonical SMILES for 3-[4-amino-7-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenol is Nc1ncnc2c1c(-c1cccc(O)c1)cn2-c1ccc(OCCNCCO)cc1.
What is the InChIKey of 3-[4-amino-7-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenol?
The InChIKey is ZLWLGAHYICQJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3/c23-21-20-19(15-2-1-3-17(29)12-15)13-27(22(20)26-14-25-21)16-4-6-18(7-5-16)30-11-9-24-8-10-28/h1-7,12-14,24,28-29H,8-11H2,(H2,23,25,26).
What are the key properties of 3-[4-amino-7-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenol?
3-[4-amino-7-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenol has a molecular weight of 405.46 g/mol, XLogP of 2.34, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-7-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenol is sourced from PubChem (CID 44565861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).