cis-(1R,3R)-3-[[3-bromo-1-[8-(2-methylsulfonylethyl)quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide

C25H28BrN7O3S — CID 153291696

About cis-(1R,3R)-3-[[3-bromo-1-[8-(2-methylsulfonylethyl)quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide

cis-(1R,3R)-3-[[3-bromo-1-[8-(2-methylsulfonylethyl)quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide (PubChem CID 153291696) has the molecular formula C25H28BrN7O3S and a molecular weight of 586.52 g/mol. Its IUPAC name is cis-(1R,3R)-3-[[3-bromo-1-[8-(2-methylsulfonylethyl)quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: cis-(1R,3R)-3-[[3-bromo-1-[8-(2-methylsulfonylethyl)quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide
• PubChem CID: 153291696
• Molecular Formula: C25H28BrN7O3S
• Molecular Weight: 586.52 g/mol
• Exact Mass: 585.12
• IUPAC Name: cis-(1R,3R)-3-[[3-bromo-1-[8-(2-methylsulfonylethyl)quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide
• SMILES: CNC(=O)[C@]1(C)CC[C@@H](Nc2ncc3c(Br)nn(-c4cc(CCS(C)(=O)=O)c5ncccc5c4)c3n2)C1
• InChI: InChI=1S/C25H28BrN7O3S/c1-25(23(34)27-2)8-6-17(13-25)30-24-29-14-19-21(26)32-33(22(19)31-24)18-11-15-5-4-9-28-20(15)16(12-18)7-10-37(3,35)36/h4-5,9,11-12,14,17H,6-8,10,13H2,1-3H3,(H,27,34)(H,29,30,31)/t17-,25-/m1/s1
• InChIKey: MPZGQADBVKXMKA-CRICUBBOSA-N
• XLogP: 3.43
• TPSA: 131.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.52
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3R)-3-[[3-bromo-1-[8-(2-methylsulfonylethyl)quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide?

The IUPAC name of cis-(1R,3R)-3-[[3-bromo-1-[8-(2-methylsulfonylethyl)quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide (CID 153291696) is cis-(1R,3R)-3-[[3-bromo-1-[8-(2-methylsulfonylethyl)quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide.

What is the SMILES notation for cis-(1R,3R)-3-[[3-bromo-1-[8-(2-methylsulfonylethyl)quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide?

The canonical SMILES for cis-(1R,3R)-3-[[3-bromo-1-[8-(2-methylsulfonylethyl)quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide is CNC(=O)[C@]1(C)CC[C@@H](Nc2ncc3c(Br)nn(-c4cc(CCS(C)(=O)=O)c5ncccc5c4)c3n2)C1.

What is the InChIKey of cis-(1R,3R)-3-[[3-bromo-1-[8-(2-methylsulfonylethyl)quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide?

The InChIKey is MPZGQADBVKXMKA-CRICUBBOSA-N. The full InChI is InChI=1S/C25H28BrN7O3S/c1-25(23(34)27-2)8-6-17(13-25)30-24-29-14-19-21(26)32-33(22(19)31-24)18-11-15-5-4-9-28-20(15)16(12-18)7-10-37(3,35)36/h4-5,9,11-12,14,17H,6-8,10,13H2,1-3H3,(H,27,34)(H,29,30,31)/t17-,25-/m1/s1.

What are the key properties of cis-(1R,3R)-3-[[3-bromo-1-[8-(2-methylsulfonylethyl)quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide?

cis-(1R,3R)-3-[[3-bromo-1-[8-(2-methylsulfonylethyl)quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide has a molecular weight of 586.52 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,3R)-3-[[3-bromo-1-[8-(2-methylsulfonylethyl)quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide is sourced from PubChem (CID 153291696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).