5-bromo-N-[[2-(2-cyclopropylideneethoxy)-4-methoxyphenyl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C19H19BrN4O2 — CID 156731617

IUPAC5-bromo-N-[[2-(2-cyclopropylideneethoxy)-4-methoxyphenyl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCOc1ccc(CNc2ncnc3[nH]cc(Br)c23)c(OCC=C2CC2)c1
InChIInChI=1S/C19H19BrN4O2/c1-25-14-5-4-13(16(8-14)26-7-6-12-2-3-12)9-21-18-17-15(20)10-22-19(17)24-11-23-18/h4-6,8,10-11H,2-3,7,9H2,1H3,(H2,21,22,23,24)
InChIKeyVDLKNEUHIGZEHK-UHFFFAOYSA-N
MW415.29 g/mol
LogP4.44
Rot. Bonds7

About 5-bromo-N-[[2-(2-cyclopropylideneethoxy)-4-methoxyphenyl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

5-bromo-N-[[2-(2-cyclopropylideneethoxy)-4-methoxyphenyl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 156731617) has the molecular formula C19H19BrN4O2 and a molecular weight of 415.29 g/mol. Its IUPAC name is 5-bromo-N-[[2-(2-cyclopropylideneethoxy)-4-methoxyphenyl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name5-bromo-N-[[2-(2-cyclopropylideneethoxy)-4-methoxyphenyl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID156731617
Molecular FormulaC19H19BrN4O2
Molecular Weight415.29 g/mol
Exact Mass414.07
IUPAC Name5-bromo-N-[[2-(2-cyclopropylideneethoxy)-4-methoxyphenyl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCOc1ccc(CNc2ncnc3[nH]cc(Br)c23)c(OCC=C2CC2)c1
InChIInChI=1S/C19H19BrN4O2/c1-25-14-5-4-13(16(8-14)26-7-6-12-2-3-12)9-21-18-17-15(20)10-22-19(17)24-11-23-18/h4-6,8,10-11H,2-3,7,9H2,1H3,(H2,21,22,23,24)
InChIKeyVDLKNEUHIGZEHK-UHFFFAOYSA-N
XLogP4.44
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.29
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 171091121
6-bromo-N-[(2,4-dimethoxyphenyl)methyl]quinazolin-4-amine
CID 67085882
N-[(2,4-dimethoxyphenyl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 63184758
6-(aminomethyl)-N-[(2,4-dimethoxyphenyl)methyl]-5-iodo-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine
CID 146443724
N-[(2,4-dimethoxyphenyl)methyl]-3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 178132467
5-bromo-4-[(4-methoxyphenoxy)methyl]-7H-pyrrolo[2,3-d]pyrimidine
CID 84609700
3-bromo-N-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 133356772
5-bromo-N-[(2,4-dimethoxyphenyl)methyl]-2-hydrazinylpyrimidin-4-amine
CID 80906951
5-amino-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidine-4-carboxylic acid
CID 139327511
6-(aminomethyl)-N-[(2,4-dimethoxyphenyl)methyl]-5-(5-methyl-1H-pyrazol-3-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine
CID 139331116
5-(4-chlorophenyl)-N-[(2,4-dimethoxyphenyl)methyl]thieno[2,3-d]pyrimidin-4-amine
CID 46347959
(2R,3S,5R)-5-[5-bromo-4-[(2,4-dimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 163256839

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[2-(2-cyclopropylideneethoxy)-4-methoxyphenyl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 5-bromo-N-[[2-(2-cyclopropylideneethoxy)-4-methoxyphenyl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 156731617) is 5-bromo-N-[[2-(2-cyclopropylideneethoxy)-4-methoxyphenyl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 5-bromo-N-[[2-(2-cyclopropylideneethoxy)-4-methoxyphenyl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 5-bromo-N-[[2-(2-cyclopropylideneethoxy)-4-methoxyphenyl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is COc1ccc(CNc2ncnc3[nH]cc(Br)c23)c(OCC=C2CC2)c1.
What is the InChIKey of 5-bromo-N-[[2-(2-cyclopropylideneethoxy)-4-methoxyphenyl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is VDLKNEUHIGZEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN4O2/c1-25-14-5-4-13(16(8-14)26-7-6-12-2-3-12)9-21-18-17-15(20)10-22-19(17)24-11-23-18/h4-6,8,10-11H,2-3,7,9H2,1H3,(H2,21,22,23,24).
What are the key properties of 5-bromo-N-[[2-(2-cyclopropylideneethoxy)-4-methoxyphenyl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
5-bromo-N-[[2-(2-cyclopropylideneethoxy)-4-methoxyphenyl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 415.29 g/mol, XLogP of 4.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[2-(2-cyclopropylideneethoxy)-4-methoxyphenyl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 156731617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).