3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-1-methylcyclobutan-1-ol

C11H11BrClN3O — CID 118119797

IUPAC3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-1-methylcyclobutan-1-ol
SMILESCC1(O)CC(n2cc(Br)c3c(Cl)ncnc32)C1
InChIInChI=1S/C11H11BrClN3O/c1-11(17)2-6(3-11)16-4-7(12)8-9(13)14-5-15-10(8)16/h4-6,17H,2-3H2,1H3
InChIKeyVWTFFYOPJKFDPV-UHFFFAOYSA-N
MW316.59 g/mol
LogP2.93
Rot. Bonds1

About 3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-1-methylcyclobutan-1-ol

3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-1-methylcyclobutan-1-ol (PubChem CID 118119797) has the molecular formula C11H11BrClN3O and a molecular weight of 316.59 g/mol. Its IUPAC name is 3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-1-methylcyclobutan-1-ol.

Molecular Properties

Compound Name3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-1-methylcyclobutan-1-ol
PubChem CID118119797
Molecular FormulaC11H11BrClN3O
Molecular Weight316.59 g/mol
Exact Mass314.98
IUPAC Name3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-1-methylcyclobutan-1-ol
SMILESCC1(O)CC(n2cc(Br)c3c(Cl)ncnc32)C1
InChIInChI=1S/C11H11BrClN3O/c1-11(17)2-6(3-11)16-4-7(12)8-9(13)14-5-15-10(8)16/h4-6,17H,2-3H2,1H3
InChIKeyVWTFFYOPJKFDPV-UHFFFAOYSA-N
XLogP2.93
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.59
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-1-methylcyclobutyl]carbamate
CID 178177158
3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclobutane-1-carboxylic acid
CID 178177116
3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carbaldehyde
CID 167460800
(2R,4R,5R)-2-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 89127321
1-[[3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclobutyl]methyl]piperidin-4-ol
CID 86673569
tert-butyl (3R)-3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)piperidine-1-carboxylate
CID 90311851
7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-bromo-4-chloropyrrolo[2,3-d]pyrimidine
CID 167462119
7-[(3aR,4R,6R,6aR)-6-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-bromo-4-chloropyrrolo[2,3-d]pyrimidine
CID 163239207
tert-butyl 5-bromo-4-chloropyrrolo[2,3-d]pyrimidine-7-carboxylate
CID 71306609
4-chloro-5-methyl-7-(oxolan-3-yl)pyrrolo[2,3-d]pyrimidine;ethane
CID 142391354
5-bromo-7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-4-amine
CID 164579497
4-chloro-7-cyclohexyl-5-methylpyrrolo[2,3-d]pyrimidine;cyclopropylmethanol;ethane
CID 143087805

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-1-methylcyclobutan-1-ol?
The IUPAC name of 3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-1-methylcyclobutan-1-ol (CID 118119797) is 3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-1-methylcyclobutan-1-ol.
What is the SMILES notation for 3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-1-methylcyclobutan-1-ol?
The canonical SMILES for 3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-1-methylcyclobutan-1-ol is CC1(O)CC(n2cc(Br)c3c(Cl)ncnc32)C1.
What is the InChIKey of 3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-1-methylcyclobutan-1-ol?
The InChIKey is VWTFFYOPJKFDPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrClN3O/c1-11(17)2-6(3-11)16-4-7(12)8-9(13)14-5-15-10(8)16/h4-6,17H,2-3H2,1H3.
What are the key properties of 3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-1-methylcyclobutan-1-ol?
3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-1-methylcyclobutan-1-ol has a molecular weight of 316.59 g/mol, XLogP of 2.93, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-1-methylcyclobutan-1-ol is sourced from PubChem (CID 118119797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).