2-[[4-[[5-chloro-6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methoxy]ethanolate

C21H16ClF3N5O3- — CID 70701995

IUPAC2-[[4-[[5-chloro-6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methoxy]ethanolate
SMILES[O-]CCOCn1ccc2ncnc(Nc3cnc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21
InChIInChI=1S/C21H16ClF3N5O3/c22-16-9-14(10-26-20(16)33-15-3-1-2-13(8-15)21(23,24)25)29-19-18-17(27-11-28-19)4-5-30(18)12-32-7-6-31/h1-5,8-11H,6-7,12H2,(H,27,28,29)/q-1
InChIKeySBMNMLFWVOAHCS-UHFFFAOYSA-N
MW478.84 g/mol
LogP4.37
Rot. Bonds8

About 2-[[4-[[5-chloro-6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methoxy]ethanolate

2-[[4-[[5-chloro-6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methoxy]ethanolate (PubChem CID 70701995) has the molecular formula C21H16ClF3N5O3- and a molecular weight of 478.84 g/mol. Its IUPAC name is 2-[[4-[[5-chloro-6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methoxy]ethanolate.

Molecular Properties

Compound Name2-[[4-[[5-chloro-6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methoxy]ethanolate
PubChem CID70701995
Molecular FormulaC21H16ClF3N5O3-
Molecular Weight478.84 g/mol
Exact Mass478.09
IUPAC Name2-[[4-[[5-chloro-6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methoxy]ethanolate
SMILES[O-]CCOCn1ccc2ncnc(Nc3cnc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21
InChIInChI=1S/C21H16ClF3N5O3/c22-16-9-14(10-26-20(16)33-15-3-1-2-13(8-15)21(23,24)25)29-19-18-17(27-11-28-19)4-5-30(18)12-32-7-6-31/h1-5,8-11H,6-7,12H2,(H,27,28,29)/q-1
InChIKeySBMNMLFWVOAHCS-UHFFFAOYSA-N
XLogP4.37
TPSA97.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.84
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Tak-285
CID 11620908
2-(2-(4-((3-chloro-4-(3-(trifluoromethyl)phenoxy)phenyl)amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl)ethoxy)ethan-1-ol
CID 11684629
2-{2-[4-({5-Chloro-6-[3-(Trifluoromethyl)phenoxy]pyridin-3-Yl}amino)-5h-Pyrrolo[3,2-D]pyrimidin-5-Yl]ethoxy}ethanol
CID 16736274
6-Chloro-2-(2-Fluoro-4,5-Dimethoxyphenyl)-N-(Piperidin-4-Ylmethyl)-3h-Imidazo[4,5-B]pyridin-7-Amine
CID 92045136
6-chloro-2-(4-chloro-2-pyridinyl)-N-[(4-methoxyphenyl)methyl]imidazo[1,2-a]pyridin-3-amine
CID 137650941
6-Chloro-N-methyl-2-[4-[2-(4-morpholinyl)ethoxy]phenyl]-3H-imidazo[4,5-b]pyridin-7-amine
CID 10023121
1-{2-Chloro-4-[(5-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl}-3-[4-(trifluoromethyl)pyridin-2-yl]urea
CID 11990802
3-(6-ethoxy-3-pyridinyl)-N-[(4-ethylphenyl)methyl]imidazo[4,5-b]pyridin-6-amine
CID 42602630
1-(3-(2-Chlorobenzyloxy)phenyl)-3-cyclobutylimidazo[1,5-a]pyrazin-8-amine
CID 44438864
1-(3-(4-Chlorobenzyloxy)phenyl)-3-cyclobutylimidazo[1,5-a]pyrazin-8-amine
CID 44438867
1-(3-(2-Chloro-6-fluorobenzyloxy)phenyl)-3-cyclobutylimidazo[1,5-a]pyrazin-8-amine
CID 44438898
4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-imidazo[1,2-a]pyridin-6-ylpiperazine-1-carboxamide
CID 46233810

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[5-chloro-6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methoxy]ethanolate?
The IUPAC name of 2-[[4-[[5-chloro-6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methoxy]ethanolate (CID 70701995) is 2-[[4-[[5-chloro-6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methoxy]ethanolate.
What is the SMILES notation for 2-[[4-[[5-chloro-6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methoxy]ethanolate?
The canonical SMILES for 2-[[4-[[5-chloro-6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methoxy]ethanolate is [O-]CCOCn1ccc2ncnc(Nc3cnc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21.
What is the InChIKey of 2-[[4-[[5-chloro-6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methoxy]ethanolate?
The InChIKey is SBMNMLFWVOAHCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF3N5O3/c22-16-9-14(10-26-20(16)33-15-3-1-2-13(8-15)21(23,24)25)29-19-18-17(27-11-28-19)4-5-30(18)12-32-7-6-31/h1-5,8-11H,6-7,12H2,(H,27,28,29)/q-1.
What are the key properties of 2-[[4-[[5-chloro-6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methoxy]ethanolate?
2-[[4-[[5-chloro-6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methoxy]ethanolate has a molecular weight of 478.84 g/mol, XLogP of 4.37, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[5-chloro-6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methoxy]ethanolate is sourced from PubChem (CID 70701995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).