5-chloro-2-fluoro-N-[2-fluoro-4-[4-[2-[2-hydroxyethyl(methyl)amino]ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide

C23H24ClF2N7O3S — CID 164581043

About 5-chloro-2-fluoro-N-[2-fluoro-4-[4-[2-[2-hydroxyethyl(methyl)amino]ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide

5-chloro-2-fluoro-N-[2-fluoro-4-[4-[2-[2-hydroxyethyl(methyl)amino]ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide (PubChem CID 164581043) has the molecular formula C23H24ClF2N7O3S and a molecular weight of 552.01 g/mol. Its IUPAC name is 5-chloro-2-fluoro-N-[2-fluoro-4-[4-[2-[2-hydroxyethyl(methyl)amino]ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 5-chloro-2-fluoro-N-[2-fluoro-4-[4-[2-[2-hydroxyethyl(methyl)amino]ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide
• PubChem CID: 164581043
• Molecular Formula: C23H24ClF2N7O3S
• Molecular Weight: 552.01 g/mol
• Exact Mass: 551.13
• IUPAC Name: 5-chloro-2-fluoro-N-[2-fluoro-4-[4-[2-[2-hydroxyethyl(methyl)amino]ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide
• SMILES: Cc1[nH]nc2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4F)c(F)c3)nc(NCCN(C)CCO)c12
• InChI: InChI=1S/C23H24ClF2N7O3S/c1-13-20-22(27-7-8-33(2)9-10-34)28-21(29-23(20)31-30-13)14-3-6-18(17(26)11-14)32-37(35,36)19-12-15(24)4-5-16(19)25/h3-6,11-12,32,34H,7-10H2,1-2H3,(H2,27,28,29,30,31)
• InChIKey: RFPJRYUBXZJFSL-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 136.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.01
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-N-[2-fluoro-4-[4-[2-[2-hydroxyethyl(methyl)amino]ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide?

The IUPAC name of 5-chloro-2-fluoro-N-[2-fluoro-4-[4-[2-[2-hydroxyethyl(methyl)amino]ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide (CID 164581043) is 5-chloro-2-fluoro-N-[2-fluoro-4-[4-[2-[2-hydroxyethyl(methyl)amino]ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide.

What is the SMILES notation for 5-chloro-2-fluoro-N-[2-fluoro-4-[4-[2-[2-hydroxyethyl(methyl)amino]ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide?

The canonical SMILES for 5-chloro-2-fluoro-N-[2-fluoro-4-[4-[2-[2-hydroxyethyl(methyl)amino]ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide is Cc1[nH]nc2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4F)c(F)c3)nc(NCCN(C)CCO)c12.

What is the InChIKey of 5-chloro-2-fluoro-N-[2-fluoro-4-[4-[2-[2-hydroxyethyl(methyl)amino]ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide?

The InChIKey is RFPJRYUBXZJFSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClF2N7O3S/c1-13-20-22(27-7-8-33(2)9-10-34)28-21(29-23(20)31-30-13)14-3-6-18(17(26)11-14)32-37(35,36)19-12-15(24)4-5-16(19)25/h3-6,11-12,32,34H,7-10H2,1-2H3,(H2,27,28,29,30,31).

What are the key properties of 5-chloro-2-fluoro-N-[2-fluoro-4-[4-[2-[2-hydroxyethyl(methyl)amino]ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide?

5-chloro-2-fluoro-N-[2-fluoro-4-[4-[2-[2-hydroxyethyl(methyl)amino]ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide has a molecular weight of 552.01 g/mol, XLogP of 3.40, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-fluoro-N-[2-fluoro-4-[4-[2-[2-hydroxyethyl(methyl)amino]ethylamino]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 164581043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).