1-[7-(benzenesulfonyl)-5-bromopyrrolo[2,3-d]pyrimidin-4-yl]-N-methylpiperidin-4-amine

C18H20BrN5O2S — CID 67988152

IUPAC1-[7-(benzenesulfonyl)-5-bromopyrrolo[2,3-d]pyrimidin-4-yl]-N-methylpiperidin-4-amine
SMILESCNC1CCN(c2ncnc3c2c(Br)cn3S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C18H20BrN5O2S/c1-20-13-7-9-23(10-8-13)17-16-15(19)11-24(18(16)22-12-21-17)27(25,26)14-5-3-2-4-6-14/h2-6,11-13,20H,7-10H2,1H3
InChIKeyMOUJOYQCZXUEPX-UHFFFAOYSA-N
MW450.36 g/mol
LogP2.62
Rot. Bonds4

About 1-[7-(benzenesulfonyl)-5-bromopyrrolo[2,3-d]pyrimidin-4-yl]-N-methylpiperidin-4-amine

1-[7-(benzenesulfonyl)-5-bromopyrrolo[2,3-d]pyrimidin-4-yl]-N-methylpiperidin-4-amine (PubChem CID 67988152) has the molecular formula C18H20BrN5O2S and a molecular weight of 450.36 g/mol. Its IUPAC name is 1-[7-(benzenesulfonyl)-5-bromopyrrolo[2,3-d]pyrimidin-4-yl]-N-methylpiperidin-4-amine.

Molecular Properties

Compound Name1-[7-(benzenesulfonyl)-5-bromopyrrolo[2,3-d]pyrimidin-4-yl]-N-methylpiperidin-4-amine
PubChem CID67988152
Molecular FormulaC18H20BrN5O2S
Molecular Weight450.36 g/mol
Exact Mass449.05
IUPAC Name1-[7-(benzenesulfonyl)-5-bromopyrrolo[2,3-d]pyrimidin-4-yl]-N-methylpiperidin-4-amine
SMILESCNC1CCN(c2ncnc3c2c(Br)cn3S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C18H20BrN5O2S/c1-20-13-7-9-23(10-8-13)17-16-15(19)11-24(18(16)22-12-21-17)27(25,26)14-5-3-2-4-6-14/h2-6,11-13,20H,7-10H2,1H3
InChIKeyMOUJOYQCZXUEPX-UHFFFAOYSA-N
XLogP2.62
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.36
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[7-(benzenesulfonyl)-5-bromopyrrolo[2,3-d]pyrimidin-4-yl]-N-methylpiperidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[7-(benzenesulfonyl)-4-piperidin-1-ylpyrrolo[2,3-d]pyrimidin-5-yl]ethynyl-triethylsilane
CID 22484560
methyl 1-[5-bromo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-4-carboxylate
CID 158402016
1-(benzenesulfonyl)-3-bromopyrrolo[2,3-b]pyridine-4,5-diamine
CID 144507194
7-(benzenesulfonyl)-5-bromo-4-chloro-2-methylpyrrolo[2,3-d]pyrimidine
CID 135283806
tert-butyl N-[1-[7-(benzenesulfonyl)-6-iodopyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]carbamate
CID 86718044
3-[[7-(benzenesulfonyl)-5-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid
CID 146343789
4-[2-[1-(benzenesulfonyl)-3-bromopyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropylpyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
CID 118224860
7-(benzenesulfonyl)-5-(5-cyclopropyl-1,2-oxazol-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 139331228
5-(benzenesulfonyl)-3-bromo-10-methylspiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,1'-cyclopentane]-11-one
CID 164943788
[4-[1-(benzenesulfonyl)-3-bromopyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl] 2,2-dimethylpropanoate
CID 174512935
[4-[10-(benzenesulfonyl)-12-bromo-4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl]-1-methylcyclohexyl]carbamic acid
CID 174241040
3-[7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidin-5-yl]-5-cyclopropyl-4-iodo-1,2-oxazole
CID 139331234

Frequently Asked Questions

What is the IUPAC name of 1-[7-(benzenesulfonyl)-5-bromopyrrolo[2,3-d]pyrimidin-4-yl]-N-methylpiperidin-4-amine?
The IUPAC name of 1-[7-(benzenesulfonyl)-5-bromopyrrolo[2,3-d]pyrimidin-4-yl]-N-methylpiperidin-4-amine (CID 67988152) is 1-[7-(benzenesulfonyl)-5-bromopyrrolo[2,3-d]pyrimidin-4-yl]-N-methylpiperidin-4-amine.
What is the SMILES notation for 1-[7-(benzenesulfonyl)-5-bromopyrrolo[2,3-d]pyrimidin-4-yl]-N-methylpiperidin-4-amine?
The canonical SMILES for 1-[7-(benzenesulfonyl)-5-bromopyrrolo[2,3-d]pyrimidin-4-yl]-N-methylpiperidin-4-amine is CNC1CCN(c2ncnc3c2c(Br)cn3S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 1-[7-(benzenesulfonyl)-5-bromopyrrolo[2,3-d]pyrimidin-4-yl]-N-methylpiperidin-4-amine?
The InChIKey is MOUJOYQCZXUEPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN5O2S/c1-20-13-7-9-23(10-8-13)17-16-15(19)11-24(18(16)22-12-21-17)27(25,26)14-5-3-2-4-6-14/h2-6,11-13,20H,7-10H2,1H3.
What are the key properties of 1-[7-(benzenesulfonyl)-5-bromopyrrolo[2,3-d]pyrimidin-4-yl]-N-methylpiperidin-4-amine?
1-[7-(benzenesulfonyl)-5-bromopyrrolo[2,3-d]pyrimidin-4-yl]-N-methylpiperidin-4-amine has a molecular weight of 450.36 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(benzenesulfonyl)-5-bromopyrrolo[2,3-d]pyrimidin-4-yl]-N-methylpiperidin-4-amine is sourced from PubChem (CID 67988152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).