5-bromo-3-N-[(1-methylsulfonylpiperidin-4-yl)methyl]pyridine-2,3-diamine;5-bromopyridine-2,3-diamine

C17H25Br2N7O2S — CID 159774450

IUPAC5-bromo-3-N-[(1-methylsulfonylpiperidin-4-yl)methyl]pyridine-2,3-diamine;5-bromopyridine-2,3-diamine
SMILESCS(=O)(=O)N1CCC(CNc2cc(Br)cnc2N)CC1.Nc1cc(Br)cnc1N
InChIInChI=1S/C12H19BrN4O2S.C5H6BrN3/c1-20(18,19)17-4-2-9(3-5-17)7-15-11-6-10(13)8-16-12(11)14;6-3-1-4(7)5(8)9-2-3/h6,8-9,15H,2-5,7H2,1H3,(H2,14,16);1-2H,7H2,(H2,8,9)
InChIKeyNGNYPXZSQMCKCZ-UHFFFAOYSA-N
MW551.31 g/mol
LogP2.52
Rot. Bonds4

About 5-bromo-3-N-[(1-methylsulfonylpiperidin-4-yl)methyl]pyridine-2,3-diamine;5-bromopyridine-2,3-diamine

5-bromo-3-N-[(1-methylsulfonylpiperidin-4-yl)methyl]pyridine-2,3-diamine;5-bromopyridine-2,3-diamine (PubChem CID 159774450) has the molecular formula C17H25Br2N7O2S and a molecular weight of 551.31 g/mol. Its IUPAC name is 5-bromo-3-N-[(1-methylsulfonylpiperidin-4-yl)methyl]pyridine-2,3-diamine;5-bromopyridine-2,3-diamine.

Molecular Properties

Compound Name5-bromo-3-N-[(1-methylsulfonylpiperidin-4-yl)methyl]pyridine-2,3-diamine;5-bromopyridine-2,3-diamine
PubChem CID159774450
Molecular FormulaC17H25Br2N7O2S
Molecular Weight551.31 g/mol
Exact Mass549.02
IUPAC Name5-bromo-3-N-[(1-methylsulfonylpiperidin-4-yl)methyl]pyridine-2,3-diamine;5-bromopyridine-2,3-diamine
SMILESCS(=O)(=O)N1CCC(CNc2cc(Br)cnc2N)CC1.Nc1cc(Br)cnc1N
InChIInChI=1S/C12H19BrN4O2S.C5H6BrN3/c1-20(18,19)17-4-2-9(3-5-17)7-15-11-6-10(13)8-16-12(11)14;6-3-1-4(7)5(8)9-2-3/h6,8-9,15H,2-5,7H2,1H3,(H2,14,16);1-2H,7H2,(H2,8,9)
InChIKeyNGNYPXZSQMCKCZ-UHFFFAOYSA-N
XLogP2.52
TPSA153.25 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.31
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 5-bromo-3-N-[(1-methylsulfonylpiperidin-4-yl)methyl]pyridine-2,3-diamine;5-bromopyridine-2,3-diamine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-N-[(1-methylsulfonylpiperidin-4-yl)methyl]pyridine-2,3-diamine;5-bromopyridine-2,3-diamine?
The IUPAC name of 5-bromo-3-N-[(1-methylsulfonylpiperidin-4-yl)methyl]pyridine-2,3-diamine;5-bromopyridine-2,3-diamine (CID 159774450) is 5-bromo-3-N-[(1-methylsulfonylpiperidin-4-yl)methyl]pyridine-2,3-diamine;5-bromopyridine-2,3-diamine.
What is the SMILES notation for 5-bromo-3-N-[(1-methylsulfonylpiperidin-4-yl)methyl]pyridine-2,3-diamine;5-bromopyridine-2,3-diamine?
The canonical SMILES for 5-bromo-3-N-[(1-methylsulfonylpiperidin-4-yl)methyl]pyridine-2,3-diamine;5-bromopyridine-2,3-diamine is CS(=O)(=O)N1CCC(CNc2cc(Br)cnc2N)CC1.Nc1cc(Br)cnc1N.
What is the InChIKey of 5-bromo-3-N-[(1-methylsulfonylpiperidin-4-yl)methyl]pyridine-2,3-diamine;5-bromopyridine-2,3-diamine?
The InChIKey is NGNYPXZSQMCKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN4O2S.C5H6BrN3/c1-20(18,19)17-4-2-9(3-5-17)7-15-11-6-10(13)8-16-12(11)14;6-3-1-4(7)5(8)9-2-3/h6,8-9,15H,2-5,7H2,1H3,(H2,14,16);1-2H,7H2,(H2,8,9).
What are the key properties of 5-bromo-3-N-[(1-methylsulfonylpiperidin-4-yl)methyl]pyridine-2,3-diamine;5-bromopyridine-2,3-diamine?
5-bromo-3-N-[(1-methylsulfonylpiperidin-4-yl)methyl]pyridine-2,3-diamine;5-bromopyridine-2,3-diamine has a molecular weight of 551.31 g/mol, XLogP of 2.52, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-N-[(1-methylsulfonylpiperidin-4-yl)methyl]pyridine-2,3-diamine;5-bromopyridine-2,3-diamine is sourced from PubChem (CID 159774450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).