2-[2-[4-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenoxy]ethylamino]ethanol

C23H25N5O3 — CID 44565878

IUPAC2-[2-[4-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenoxy]ethylamino]ethanol
SMILESCOc1cccc(-c2cn(-c3ccc(OCCNCCO)cc3)c3ncnc(N)c23)c1
InChIInChI=1S/C23H25N5O3/c1-30-19-4-2-3-16(13-19)20-14-28(23-21(20)22(24)26-15-27-23)17-5-7-18(8-6-17)31-12-10-25-9-11-29/h2-8,13-15,25,29H,9-12H2,1H3,(H2,24,26,27)
InChIKeyRFITULQKTDMTCO-UHFFFAOYSA-N
MW419.49 g/mol
LogP2.64
Rot. Bonds9

About 2-[2-[4-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenoxy]ethylamino]ethanol

2-[2-[4-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenoxy]ethylamino]ethanol (PubChem CID 44565878) has the molecular formula C23H25N5O3 and a molecular weight of 419.49 g/mol. Its IUPAC name is 2-[2-[4-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenoxy]ethylamino]ethanol.

Molecular Properties

Compound Name2-[2-[4-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenoxy]ethylamino]ethanol
PubChem CID44565878
Molecular FormulaC23H25N5O3
Molecular Weight419.49 g/mol
Exact Mass419.20
IUPAC Name2-[2-[4-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenoxy]ethylamino]ethanol
SMILESCOc1cccc(-c2cn(-c3ccc(OCCNCCO)cc3)c3ncnc(N)c23)c1
InChIInChI=1S/C23H25N5O3/c1-30-19-4-2-3-16(13-19)20-14-28(23-21(20)22(24)26-15-27-23)17-5-7-18(8-6-17)31-12-10-25-9-11-29/h2-8,13-15,25,29H,9-12H2,1H3,(H2,24,26,27)
InChIKeyRFITULQKTDMTCO-UHFFFAOYSA-N
XLogP2.64
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[2-[4-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenoxy]ethylamino]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenoxy]ethylamino]ethanol?
The IUPAC name of 2-[2-[4-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenoxy]ethylamino]ethanol (CID 44565878) is 2-[2-[4-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenoxy]ethylamino]ethanol.
What is the SMILES notation for 2-[2-[4-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenoxy]ethylamino]ethanol?
The canonical SMILES for 2-[2-[4-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenoxy]ethylamino]ethanol is COc1cccc(-c2cn(-c3ccc(OCCNCCO)cc3)c3ncnc(N)c23)c1.
What is the InChIKey of 2-[2-[4-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenoxy]ethylamino]ethanol?
The InChIKey is RFITULQKTDMTCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3/c1-30-19-4-2-3-16(13-19)20-14-28(23-21(20)22(24)26-15-27-23)17-5-7-18(8-6-17)31-12-10-25-9-11-29/h2-8,13-15,25,29H,9-12H2,1H3,(H2,24,26,27).
What are the key properties of 2-[2-[4-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenoxy]ethylamino]ethanol?
2-[2-[4-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenoxy]ethylamino]ethanol has a molecular weight of 419.49 g/mol, XLogP of 2.64, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenoxy]ethylamino]ethanol is sourced from PubChem (CID 44565878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).