N-[2-chloro-5-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)amino]pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide

C23H16ClF2N7O3S — CID 66558473

About N-[2-chloro-5-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)amino]pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide

N-[2-chloro-5-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)amino]pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide (PubChem CID 66558473) has the molecular formula C23H16ClF2N7O3S and a molecular weight of 543.94 g/mol. Its IUPAC name is N-[2-chloro-5-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)amino]pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[2-chloro-5-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)amino]pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide
• PubChem CID: 66558473
• Molecular Formula: C23H16ClF2N7O3S
• Molecular Weight: 543.94 g/mol
• Exact Mass: 543.07
• IUPAC Name: N-[2-chloro-5-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)amino]pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide
• SMILES: Cc1noc(C)c1Nc1ncnc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4F)c3)nc12
• InChI: InChI=1S/C23H16ClF2N7O3S/c1-11-20(12(2)36-32-11)31-23-21-17(28-10-29-23)5-4-16(30-21)13-7-18(22(24)27-9-13)33-37(34,35)19-6-3-14(25)8-15(19)26/h3-10,33H,1-2H3,(H,28,29,31)
• InChIKey: QNDXDARMDNZLLA-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 135.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.94
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)amino]pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide?

The IUPAC name of N-[2-chloro-5-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)amino]pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide (CID 66558473) is N-[2-chloro-5-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)amino]pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide.

What is the SMILES notation for N-[2-chloro-5-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)amino]pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide?

The canonical SMILES for N-[2-chloro-5-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)amino]pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide is Cc1noc(C)c1Nc1ncnc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4F)c3)nc12.

What is the InChIKey of N-[2-chloro-5-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)amino]pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide?

The InChIKey is QNDXDARMDNZLLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF2N7O3S/c1-11-20(12(2)36-32-11)31-23-21-17(28-10-29-23)5-4-16(30-21)13-7-18(22(24)27-9-13)33-37(34,35)19-6-3-14(25)8-15(19)26/h3-10,33H,1-2H3,(H,28,29,31).

What are the key properties of N-[2-chloro-5-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)amino]pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide?

N-[2-chloro-5-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)amino]pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide has a molecular weight of 543.94 g/mol, XLogP of 5.17, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-5-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)amino]pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 66558473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).