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

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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).