4-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-2-fluoroaniline

C12H8ClFN4O — CID 164595307

IUPAC4-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-2-fluoroaniline
SMILESNc1ccc(Oc2ncnc3[nH]cc(Cl)c23)cc1F
InChIInChI=1S/C12H8ClFN4O/c13-7-4-16-11-10(7)12(18-5-17-11)19-6-1-2-9(15)8(14)3-6/h1-5H,15H2,(H,16,17,18)
InChIKeyPXUBDKYEQCTUPK-UHFFFAOYSA-N
MW278.67 g/mol
LogP3.12
Rot. Bonds2

About 4-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-2-fluoroaniline

4-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-2-fluoroaniline (PubChem CID 164595307) has the molecular formula C12H8ClFN4O and a molecular weight of 278.67 g/mol. Its IUPAC name is 4-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-2-fluoroaniline.

Molecular Properties

Compound Name4-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-2-fluoroaniline
PubChem CID164595307
Molecular FormulaC12H8ClFN4O
Molecular Weight278.67 g/mol
Exact Mass278.04
IUPAC Name4-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-2-fluoroaniline
SMILESNc1ccc(Oc2ncnc3[nH]cc(Cl)c23)cc1F
InChIInChI=1S/C12H8ClFN4O/c13-7-4-16-11-10(7)12(18-5-17-11)19-6-1-2-9(15)8(14)3-6/h1-5H,15H2,(H,16,17,18)
InChIKeyPXUBDKYEQCTUPK-UHFFFAOYSA-N
XLogP3.12
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.67
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4-[(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]aniline
CID 58931204
4-chloro-6-(3,4-difluorophenoxy)pyrimidin-5-amine
CID 60726327
6-(4-chloro-3-fluorophenoxy)-5-methylpyrimidin-4-amine
CID 82719264
3-(4-amino-3-fluorophenoxy)-1H-pyrazin-2-one
CID 114570857
3-(4-amino-3-fluorophenoxy)pyrazine-2-carbonitrile
CID 62672882
6-(4-chloro-3-fluorophenoxy)-5-methoxypyrimidin-4-amine
CID 82717490
6-(4-chloro-3-fluorophenoxy)-N,5-dimethylpyrimidin-4-amine
CID 82717800
2-fluoro-4-(1,2,4-thiadiazol-5-yloxy)aniline
CID 65273788
2-(4-chloro-3-fluorophenoxy)-6-methylpyridin-3-amine
CID 82716853
4-N-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-fluorophenyl]pyrimidine-2,4-diamine
CID 59740982
4-(4-chloro-3-fluorophenoxy)-2,1,3-benzoxadiazol-7-amine
CID 82717264
6-(3-chloro-4-fluorophenoxy)-5-nitropyrimidin-4-amine
CID 80876132

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-2-fluoroaniline?
The IUPAC name of 4-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-2-fluoroaniline (CID 164595307) is 4-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-2-fluoroaniline.
What is the SMILES notation for 4-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-2-fluoroaniline?
The canonical SMILES for 4-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-2-fluoroaniline is Nc1ccc(Oc2ncnc3[nH]cc(Cl)c23)cc1F.
What is the InChIKey of 4-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-2-fluoroaniline?
The InChIKey is PXUBDKYEQCTUPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClFN4O/c13-7-4-16-11-10(7)12(18-5-17-11)19-6-1-2-9(15)8(14)3-6/h1-5H,15H2,(H,16,17,18).
What are the key properties of 4-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-2-fluoroaniline?
4-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-2-fluoroaniline has a molecular weight of 278.67 g/mol, XLogP of 3.12, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-2-fluoroaniline is sourced from PubChem (CID 164595307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).