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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Related Compounds

Nvp-aew541
CID 11476171
Cgp-77675
CID 5311381
Nvp-adw742
CID 9825149
7-(3-(azetidin-1-yl)cyclobutyl)-5-(3-(benzyloxy)phenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 45270897
7-Cyclopentyl-5-(4-phenoxy)phenyl-7H-pyrrolo(2,3-d)pyrimidin-4-ylamine
CID 6603792
5-(4-Phenoxyphenyl)-7-(Tetrahydro-2h-Pyran-4-Yl)-7h-Pyrrolo[2,3-D]pyrimidin-4-Amine
CID 22736361
7-[3-(Azetidin-1-Ylmethyl)cyclobutyl]-5-[3-[[(2~{r})-Oxan-2-Yl]methoxy]phenyl]pyrrolo[2,3-D]pyrimidin-4-Amine
CID 67035535
3-(4-amino-7-(1-(2-hydroxyethyl)piperidin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenol
CID 18792861
7-Isopropyl-5-(4-phenoxy-phenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-ylamine
CID 19597433
7-tert-butyl-5-[4-(4-methoxyphenoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 19597465
2-[4-Amino-5-(4-phenoxy-phenyl)-pyrrolo[2,3-d]pyrimidin-7-yl]-cyclopentanol
CID 19597468
4-[4-(4-Amino-7-tert-butyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-phenoxy]-phenol
CID 19597536

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).