3-[[5-methyl-2-[4-(2-pyrrolidin-2-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;hydrate;dihydrochloride

C23H32Cl2N6O4S — CID 173499962

About 3-[[5-methyl-2-[4-(2-pyrrolidin-2-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;hydrate;dihydrochloride

3-[[5-methyl-2-[4-(2-pyrrolidin-2-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;hydrate;dihydrochloride (PubChem CID 173499962) has the molecular formula C23H32Cl2N6O4S and a molecular weight of 559.52 g/mol. Its IUPAC name is 3-[[5-methyl-2-[4-(2-pyrrolidin-2-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;hydrate;dihydrochloride.

Molecular Properties

• Compound Name: 3-[[5-methyl-2-[4-(2-pyrrolidin-2-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;hydrate;dihydrochloride
• PubChem CID: 173499962
• Molecular Formula: C23H32Cl2N6O4S
• Molecular Weight: 559.52 g/mol
• Exact Mass: 558.16
• IUPAC Name: 3-[[5-methyl-2-[4-(2-pyrrolidin-2-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;hydrate;dihydrochloride
• SMILES: Cc1cnc(Nc2ccc(OCCC3CCCN3)cc2)nc1Nc1cccc(S(N)(=O)=O)c1.Cl.Cl.O
• InChI: InChI=1S/C23H28N6O3S.2ClH.H2O/c1-16-15-26-23(29-22(16)27-19-4-2-6-21(14-19)33(24,30)31)28-18-7-9-20(10-8-18)32-13-11-17-5-3-12-25-17;;;/h2,4,6-10,14-15,17,25H,3,5,11-13H2,1H3,(H2,24,30,31)(H2,26,27,28,29);2*1H;1H2
• InChIKey: LAOFKIIJTYQWNU-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 162.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.52
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[5-methyl-2-[4-(2-pyrrolidin-2-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;hydrate;dihydrochloride?

The IUPAC name of 3-[[5-methyl-2-[4-(2-pyrrolidin-2-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;hydrate;dihydrochloride (CID 173499962) is 3-[[5-methyl-2-[4-(2-pyrrolidin-2-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;hydrate;dihydrochloride.

What is the SMILES notation for 3-[[5-methyl-2-[4-(2-pyrrolidin-2-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;hydrate;dihydrochloride?

The canonical SMILES for 3-[[5-methyl-2-[4-(2-pyrrolidin-2-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;hydrate;dihydrochloride is Cc1cnc(Nc2ccc(OCCC3CCCN3)cc2)nc1Nc1cccc(S(N)(=O)=O)c1.Cl.Cl.O.

What is the InChIKey of 3-[[5-methyl-2-[4-(2-pyrrolidin-2-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;hydrate;dihydrochloride?

The InChIKey is LAOFKIIJTYQWNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O3S.2ClH.H2O/c1-16-15-26-23(29-22(16)27-19-4-2-6-21(14-19)33(24,30)31)28-18-7-9-20(10-8-18)32-13-11-17-5-3-12-25-17;;;/h2,4,6-10,14-15,17,25H,3,5,11-13H2,1H3,(H2,24,30,31)(H2,26,27,28,29);2*1H;1H2.

What are the key properties of 3-[[5-methyl-2-[4-(2-pyrrolidin-2-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;hydrate;dihydrochloride?

3-[[5-methyl-2-[4-(2-pyrrolidin-2-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;hydrate;dihydrochloride has a molecular weight of 559.52 g/mol, XLogP of 3.46, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-methyl-2-[4-(2-pyrrolidin-2-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;hydrate;dihydrochloride is sourced from PubChem (CID 173499962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).