N-[5-(2-chloro-4-piperazin-1-ylquinazolin-6-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide;2,2-dimethylpropanoic acid

C29H31ClF2N6O5S — CID 175876136

About N-[5-(2-chloro-4-piperazin-1-ylquinazolin-6-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide;2,2-dimethylpropanoic acid

N-[5-(2-chloro-4-piperazin-1-ylquinazolin-6-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide;2,2-dimethylpropanoic acid (PubChem CID 175876136) has the molecular formula C29H31ClF2N6O5S and a molecular weight of 649.12 g/mol. Its IUPAC name is N-[5-(2-chloro-4-piperazin-1-ylquinazolin-6-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide;2,2-dimethylpropanoic acid.

Molecular Properties

• Compound Name: N-[5-(2-chloro-4-piperazin-1-ylquinazolin-6-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide;2,2-dimethylpropanoic acid
• PubChem CID: 175876136
• Molecular Formula: C29H31ClF2N6O5S
• Molecular Weight: 649.12 g/mol
• Exact Mass: 648.17
• IUPAC Name: N-[5-(2-chloro-4-piperazin-1-ylquinazolin-6-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide;2,2-dimethylpropanoic acid
• SMILES: CC(C)(C)C(=O)O.COc1ncc(-c2ccc3nc(Cl)nc(N4CCNCC4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
• InChI: InChI=1S/C24H21ClF2N6O3S.C5H10O2/c1-36-23-20(32-37(34,35)21-5-3-16(26)12-18(21)27)11-15(13-29-23)14-2-4-19-17(10-14)22(31-24(25)30-19)33-8-6-28-7-9-33;1-5(2,3)4(6)7/h2-5,10-13,28,32H,6-9H2,1H3;1-3H3,(H,6,7)
• InChIKey: UOQZNLUDQHITJD-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 146.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.12
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-chloro-4-piperazin-1-ylquinazolin-6-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide;2,2-dimethylpropanoic acid?

The IUPAC name of N-[5-(2-chloro-4-piperazin-1-ylquinazolin-6-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide;2,2-dimethylpropanoic acid (CID 175876136) is N-[5-(2-chloro-4-piperazin-1-ylquinazolin-6-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide;2,2-dimethylpropanoic acid.

What is the SMILES notation for N-[5-(2-chloro-4-piperazin-1-ylquinazolin-6-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide;2,2-dimethylpropanoic acid?

The canonical SMILES for N-[5-(2-chloro-4-piperazin-1-ylquinazolin-6-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide;2,2-dimethylpropanoic acid is CC(C)(C)C(=O)O.COc1ncc(-c2ccc3nc(Cl)nc(N4CCNCC4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F.

What is the InChIKey of N-[5-(2-chloro-4-piperazin-1-ylquinazolin-6-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide;2,2-dimethylpropanoic acid?

The InChIKey is UOQZNLUDQHITJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF2N6O3S.C5H10O2/c1-36-23-20(32-37(34,35)21-5-3-16(26)12-18(21)27)11-15(13-29-23)14-2-4-19-17(10-14)22(31-24(25)30-19)33-8-6-28-7-9-33;1-5(2,3)4(6)7/h2-5,10-13,28,32H,6-9H2,1H3;1-3H3,(H,6,7).

What are the key properties of N-[5-(2-chloro-4-piperazin-1-ylquinazolin-6-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide;2,2-dimethylpropanoic acid?

N-[5-(2-chloro-4-piperazin-1-ylquinazolin-6-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide;2,2-dimethylpropanoic acid has a molecular weight of 649.12 g/mol, XLogP of 4.96, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(2-chloro-4-piperazin-1-ylquinazolin-6-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide;2,2-dimethylpropanoic acid is sourced from PubChem (CID 175876136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).