N-[2-chloro-5-[2-[(2-cyclopropylpyrimidin-4-yl)amino]-4-pyridinyl]-4-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide

C24H19ClF2N6O2S — CID 118249423

About N-[2-chloro-5-[2-[(2-cyclopropylpyrimidin-4-yl)amino]-4-pyridinyl]-4-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide

N-[2-chloro-5-[2-[(2-cyclopropylpyrimidin-4-yl)amino]-4-pyridinyl]-4-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide (PubChem CID 118249423) has the molecular formula C24H19ClF2N6O2S and a molecular weight of 528.97 g/mol. Its IUPAC name is N-[2-chloro-5-[2-[(2-cyclopropylpyrimidin-4-yl)amino]-4-pyridinyl]-4-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[2-chloro-5-[2-[(2-cyclopropylpyrimidin-4-yl)amino]-4-pyridinyl]-4-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide
• PubChem CID: 118249423
• Molecular Formula: C24H19ClF2N6O2S
• Molecular Weight: 528.97 g/mol
• Exact Mass: 528.09
• IUPAC Name: N-[2-chloro-5-[2-[(2-cyclopropylpyrimidin-4-yl)amino]-4-pyridinyl]-4-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide
• SMILES: Cc1c(-c2ccnc(Nc3ccnc(C4CC4)n3)c2)cnc(Cl)c1NS(=O)(=O)c1ccc(F)cc1F
• InChI: InChI=1S/C24H19ClF2N6O2S/c1-13-17(12-30-23(25)22(13)33-36(34,35)19-5-4-16(26)11-18(19)27)15-6-8-28-21(10-15)31-20-7-9-29-24(32-20)14-2-3-14/h4-12,14,33H,2-3H2,1H3,(H,28,29,31,32)
• InChIKey: WFJYMSUSTDYIEE-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 109.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.97
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-[2-[(2-cyclopropylpyrimidin-4-yl)amino]-4-pyridinyl]-4-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide?

The IUPAC name of N-[2-chloro-5-[2-[(2-cyclopropylpyrimidin-4-yl)amino]-4-pyridinyl]-4-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide (CID 118249423) is N-[2-chloro-5-[2-[(2-cyclopropylpyrimidin-4-yl)amino]-4-pyridinyl]-4-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide.

What is the SMILES notation for N-[2-chloro-5-[2-[(2-cyclopropylpyrimidin-4-yl)amino]-4-pyridinyl]-4-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide?

The canonical SMILES for N-[2-chloro-5-[2-[(2-cyclopropylpyrimidin-4-yl)amino]-4-pyridinyl]-4-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide is Cc1c(-c2ccnc(Nc3ccnc(C4CC4)n3)c2)cnc(Cl)c1NS(=O)(=O)c1ccc(F)cc1F.

What is the InChIKey of N-[2-chloro-5-[2-[(2-cyclopropylpyrimidin-4-yl)amino]-4-pyridinyl]-4-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide?

The InChIKey is WFJYMSUSTDYIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF2N6O2S/c1-13-17(12-30-23(25)22(13)33-36(34,35)19-5-4-16(26)11-18(19)27)15-6-8-28-21(10-15)31-20-7-9-29-24(32-20)14-2-3-14/h4-12,14,33H,2-3H2,1H3,(H,28,29,31,32).

What are the key properties of N-[2-chloro-5-[2-[(2-cyclopropylpyrimidin-4-yl)amino]-4-pyridinyl]-4-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide?

N-[2-chloro-5-[2-[(2-cyclopropylpyrimidin-4-yl)amino]-4-pyridinyl]-4-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide has a molecular weight of 528.97 g/mol, XLogP of 5.60, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-5-[2-[(2-cyclopropylpyrimidin-4-yl)amino]-4-pyridinyl]-4-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 118249423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).