2-(2-(18F)fluoro-5-methylpyrrolo[3,2-d]pyrimidin-4-yl)-4-methoxy-N-methyl(18F)aniline

C15H15FN4O — CID 155614031

IUPAC2-(2-(18F)fluoro-5-methylpyrrolo[3,2-d]pyrimidin-4-yl)-4-methoxy-N-methyl(18F)aniline
SMILESCNc1ccc(OC)cc1-c1nc([18F])nc2ccn(C)c12
InChIInChI=1S/C15H15FN4O/c1-17-11-5-4-9(21-3)8-10(11)13-14-12(6-7-20(14)2)18-15(16)19-13/h4-8,17H,1-3H3/i16-1
InChIKeyFYWPBFOLSMNEQA-GKTGUEEDSA-N
MW285.31 g/mol
LogP2.82
Rot. Bonds3

About 2-(2-(18F)fluoro-5-methylpyrrolo[3,2-d]pyrimidin-4-yl)-4-methoxy-N-methyl(18F)aniline

2-(2-(18F)fluoro-5-methylpyrrolo[3,2-d]pyrimidin-4-yl)-4-methoxy-N-methyl(18F)aniline (PubChem CID 155614031) has the molecular formula C15H15FN4O and a molecular weight of 285.31 g/mol. Its IUPAC name is 2-(2-(18F)fluoro-5-methylpyrrolo[3,2-d]pyrimidin-4-yl)-4-methoxy-N-methyl(18F)aniline.

Molecular Properties

Compound Name2-(2-(18F)fluoro-5-methylpyrrolo[3,2-d]pyrimidin-4-yl)-4-methoxy-N-methyl(18F)aniline
PubChem CID155614031
Molecular FormulaC15H15FN4O
Molecular Weight285.31 g/mol
Exact Mass285.13
IUPAC Name2-(2-(18F)fluoro-5-methylpyrrolo[3,2-d]pyrimidin-4-yl)-4-methoxy-N-methyl(18F)aniline
SMILESCNc1ccc(OC)cc1-c1nc([18F])nc2ccn(C)c12
InChIInChI=1S/C15H15FN4O/c1-17-11-5-4-9(21-3)8-10(11)13-14-12(6-7-20(14)2)18-15(16)19-13/h4-8,17H,1-3H3/i16-1
InChIKeyFYWPBFOLSMNEQA-GKTGUEEDSA-N
XLogP2.82
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-4-methoxy-N-methylaniline;hydrochloride
CID 175025115
2,4-dimethoxy-N-methylaniline;ethane
CID 143206191
2-(2,5-dimethoxyphenyl)-1-methylimidazole
CID 82079235
2-iodo-4-methoxy-N-methylaniline
CID 11010799
N-(4-methoxyphenyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-amine
CID 71188369
4-(4-methoxyphenyl)-6-methyl-2-(methylamino)pyrido[4,3-d]pyrimidin-5-one
CID 52933362
5-methoxy-1-methylindole
CID 819864
5-(1-aminoethyl)-4-(2-fluoro-4-methoxyphenyl)-N-methyl-1,3-thiazol-2-amine
CID 82541782
N-(4-fluoro-2-iodophenyl)-6-methoxy-1,3-benzothiazol-2-amine
CID 79765855
7-methoxy-1-(7-methoxy-2-methylnaphthalen-1-yl)-N-methylnaphthalen-2-amine
CID 142261925
2-(4-methoxyphenyl)-N-methylaniline
CID 12555620
5-(2-fluoro-5-methoxyphenyl)-1,2-oxazol-3-amine
CID 117297135

Frequently Asked Questions

What is the IUPAC name of 2-(2-(18F)fluoro-5-methylpyrrolo[3,2-d]pyrimidin-4-yl)-4-methoxy-N-methyl(18F)aniline?
The IUPAC name of 2-(2-(18F)fluoro-5-methylpyrrolo[3,2-d]pyrimidin-4-yl)-4-methoxy-N-methyl(18F)aniline (CID 155614031) is 2-(2-(18F)fluoro-5-methylpyrrolo[3,2-d]pyrimidin-4-yl)-4-methoxy-N-methyl(18F)aniline.
What is the SMILES notation for 2-(2-(18F)fluoro-5-methylpyrrolo[3,2-d]pyrimidin-4-yl)-4-methoxy-N-methyl(18F)aniline?
The canonical SMILES for 2-(2-(18F)fluoro-5-methylpyrrolo[3,2-d]pyrimidin-4-yl)-4-methoxy-N-methyl(18F)aniline is CNc1ccc(OC)cc1-c1nc([18F])nc2ccn(C)c12.
What is the InChIKey of 2-(2-(18F)fluoro-5-methylpyrrolo[3,2-d]pyrimidin-4-yl)-4-methoxy-N-methyl(18F)aniline?
The InChIKey is FYWPBFOLSMNEQA-GKTGUEEDSA-N. The full InChI is InChI=1S/C15H15FN4O/c1-17-11-5-4-9(21-3)8-10(11)13-14-12(6-7-20(14)2)18-15(16)19-13/h4-8,17H,1-3H3/i16-1.
What are the key properties of 2-(2-(18F)fluoro-5-methylpyrrolo[3,2-d]pyrimidin-4-yl)-4-methoxy-N-methyl(18F)aniline?
2-(2-(18F)fluoro-5-methylpyrrolo[3,2-d]pyrimidin-4-yl)-4-methoxy-N-methyl(18F)aniline has a molecular weight of 285.31 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-(18F)fluoro-5-methylpyrrolo[3,2-d]pyrimidin-4-yl)-4-methoxy-N-methyl(18F)aniline is sourced from PubChem (CID 155614031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).