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

C22H22ClN5O2 — CID 44565566

IUPAC2-[2-[4-[4-amino-5-(3-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenoxy]ethylamino]ethanol
SMILESNc1ncnc2c1c(-c1cccc(Cl)c1)cn2-c1ccc(OCCNCCO)cc1
InChIInChI=1S/C22H22ClN5O2/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)
InChIKeyHSJKVZMTCXESKE-UHFFFAOYSA-N
MW423.90 g/mol
LogP3.28
Rot. Bonds8

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

2-[2-[4-[4-amino-5-(3-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenoxy]ethylamino]ethanol (PubChem CID 44565566) has the molecular formula C22H22ClN5O2 and a molecular weight of 423.90 g/mol. Its IUPAC name is 2-[2-[4-[4-amino-5-(3-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenoxy]ethylamino]ethanol.

Molecular Properties

Compound Name2-[2-[4-[4-amino-5-(3-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenoxy]ethylamino]ethanol
PubChem CID44565566
Molecular FormulaC22H22ClN5O2
Molecular Weight423.90 g/mol
Exact Mass423.15
IUPAC Name2-[2-[4-[4-amino-5-(3-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenoxy]ethylamino]ethanol
SMILESNc1ncnc2c1c(-c1cccc(Cl)c1)cn2-c1ccc(OCCNCCO)cc1
InChIInChI=1S/C22H22ClN5O2/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)
InChIKeyHSJKVZMTCXESKE-UHFFFAOYSA-N
XLogP3.28
TPSA98.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.90
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

Ttbk1-IN-2
CID 162679313
N-[4-(2-chlorophenoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 162640226
3-(4-ethoxyphenyl)-N-[(4-ethylphenyl)methyl]imidazo[4,5-b]pyridin-6-amine
CID 25183355
3-[4-Amino-7-[4-[2-(2-hydroxyethylamino)ethoxy]phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenol
CID 44565861
2-[[7-(4-Methoxyphenyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]amino]ethanol
CID 4904249
2-[4-(4-Methoxyanilino)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-7-yl]ethanol
CID 4971901
2-{4-[7-(4-methoxyphenyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl}ethanol
CID 3240281
6-Chloro-7-cyclopentyl-5-(4-phenoxy-phenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-ylamine
CID 12968172
5-[4-(4-amino-phenoxy)phenyl]-7-tert-butyl-7H-pyrrolo[2,3-d]pyrimidin-4-ylamine
CID 19597448
2-[4-Amino-5-(4-phenoxy-phenyl)-pyrrolo[2,3-d]pyrimidin-7-yl]-ethanol
CID 19597460
5-[4-(2-Amino-phenoxy)-phenyl]-7-isopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-ylamine
CID 19597476
4-amino-5-(4-phenoxyphenyl)-7-(3-tetrahydrofuryl)-7H-pyrrolo[2,3-d]pyrimidine
CID 22736332

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[4-amino-5-(3-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenoxy]ethylamino]ethanol?
The IUPAC name of 2-[2-[4-[4-amino-5-(3-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenoxy]ethylamino]ethanol (CID 44565566) is 2-[2-[4-[4-amino-5-(3-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenoxy]ethylamino]ethanol.
What is the SMILES notation for 2-[2-[4-[4-amino-5-(3-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenoxy]ethylamino]ethanol?
The canonical SMILES for 2-[2-[4-[4-amino-5-(3-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenoxy]ethylamino]ethanol is Nc1ncnc2c1c(-c1cccc(Cl)c1)cn2-c1ccc(OCCNCCO)cc1.
What is the InChIKey of 2-[2-[4-[4-amino-5-(3-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenoxy]ethylamino]ethanol?
The InChIKey is HSJKVZMTCXESKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O2/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-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenoxy]ethylamino]ethanol?
2-[2-[4-[4-amino-5-(3-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenoxy]ethylamino]ethanol has a molecular weight of 423.90 g/mol, XLogP of 3.28, 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-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenoxy]ethylamino]ethanol is sourced from PubChem (CID 44565566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).