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

C22H22FN5O2 — CID 44565879

IUPAC2-[2-[4-[4-amino-5-(3-fluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenoxy]ethylamino]ethanol
SMILESNc1ncnc2c1c(-c1cccc(F)c1)cn2-c1ccc(OCCNCCO)cc1
InChIInChI=1S/C22H22FN5O2/c23-16-3-1-2-15(12-16)19-13-28(22-20(19)21(24)26-14-27-22)17-4-6-18(7-5-17)30-11-9-25-8-10-29/h1-7,12-14,25,29H,8-11H2,(H2,24,26,27)
InChIKeyXEKYHSJZQJBCGD-UHFFFAOYSA-N
MW407.45 g/mol
LogP2.77
Rot. Bonds8

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

2-[2-[4-[4-amino-5-(3-fluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenoxy]ethylamino]ethanol (PubChem CID 44565879) has the molecular formula C22H22FN5O2 and a molecular weight of 407.45 g/mol. Its IUPAC name is 2-[2-[4-[4-amino-5-(3-fluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenoxy]ethylamino]ethanol.

Molecular Properties

Compound Name2-[2-[4-[4-amino-5-(3-fluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenoxy]ethylamino]ethanol
PubChem CID44565879
Molecular FormulaC22H22FN5O2
Molecular Weight407.45 g/mol
Exact Mass407.18
IUPAC Name2-[2-[4-[4-amino-5-(3-fluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenoxy]ethylamino]ethanol
SMILESNc1ncnc2c1c(-c1cccc(F)c1)cn2-c1ccc(OCCNCCO)cc1
InChIInChI=1S/C22H22FN5O2/c23-16-3-1-2-15(12-16)19-13-28(22-20(19)21(24)26-14-27-22)17-4-6-18(7-5-17)30-11-9-25-8-10-29/h1-7,12-14,25,29H,8-11H2,(H2,24,26,27)
InChIKeyXEKYHSJZQJBCGD-UHFFFAOYSA-N
XLogP2.77
TPSA98.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 52.77
H-Bond Donors ≤ 53
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-[4-[4-amino-5-(3-fluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenoxy]ethylamino]ethanol?
The IUPAC name of 2-[2-[4-[4-amino-5-(3-fluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenoxy]ethylamino]ethanol (CID 44565879) is 2-[2-[4-[4-amino-5-(3-fluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenoxy]ethylamino]ethanol.
What is the SMILES notation for 2-[2-[4-[4-amino-5-(3-fluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenoxy]ethylamino]ethanol?
The canonical SMILES for 2-[2-[4-[4-amino-5-(3-fluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenoxy]ethylamino]ethanol is Nc1ncnc2c1c(-c1cccc(F)c1)cn2-c1ccc(OCCNCCO)cc1.
What is the InChIKey of 2-[2-[4-[4-amino-5-(3-fluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenoxy]ethylamino]ethanol?
The InChIKey is XEKYHSJZQJBCGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O2/c23-16-3-1-2-15(12-16)19-13-28(22-20(19)21(24)26-14-27-22)17-4-6-18(7-5-17)30-11-9-25-8-10-29/h1-7,12-14,25,29H,8-11H2,(H2,24,26,27).
What are the key properties of 2-[2-[4-[4-amino-5-(3-fluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenoxy]ethylamino]ethanol?
2-[2-[4-[4-amino-5-(3-fluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenoxy]ethylamino]ethanol has a molecular weight of 407.45 g/mol, XLogP of 2.77, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[4-amino-5-(3-fluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenoxy]ethylamino]ethanol is sourced from PubChem (CID 44565879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).