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

C27H22ClF2N9O2S — CID 118117450

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

N-[2-chloro-5-[4-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide (PubChem CID 118117450) has the molecular formula C27H22ClF2N9O2S and a molecular weight of 610.05 g/mol. Its IUPAC name is N-[2-chloro-5-[4-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[2-chloro-5-[4-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide
• PubChem CID: 118117450
• Molecular Formula: C27H22ClF2N9O2S
• Molecular Weight: 610.05 g/mol
• Exact Mass: 609.13
• IUPAC Name: N-[2-chloro-5-[4-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide
• SMILES: O=S(=O)(Nc1cc(-c2ccc3ncnc(NC4CCN(c5ncccn5)CC4)c3n2)cnc1Cl)c1ccc(F)cc1F
• InChI: InChI=1S/C27H22ClF2N9O2S/c28-25-22(38-42(40,41)23-5-2-17(29)13-19(23)30)12-16(14-33-25)20-3-4-21-24(37-20)26(35-15-34-21)36-18-6-10-39(11-7-18)27-31-8-1-9-32-27/h1-5,8-9,12-15,18,38H,6-7,10-11H2,(H,34,35,36)
• InChIKey: ATUXHWISIKMUPJ-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 138.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.05
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of N-[2-chloro-5-[4-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide (CID 118117450) is N-[2-chloro-5-[4-[(1-pyrimidin-2-ylpiperidin-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-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide?

The canonical SMILES for N-[2-chloro-5-[4-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide is O=S(=O)(Nc1cc(-c2ccc3ncnc(NC4CCN(c5ncccn5)CC4)c3n2)cnc1Cl)c1ccc(F)cc1F.

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

The InChIKey is ATUXHWISIKMUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClF2N9O2S/c28-25-22(38-42(40,41)23-5-2-17(29)13-19(23)30)12-16(14-33-25)20-3-4-21-24(37-20)26(35-15-34-21)36-18-6-10-39(11-7-18)27-31-8-1-9-32-27/h1-5,8-9,12-15,18,38H,6-7,10-11H2,(H,34,35,36).

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

N-[2-chloro-5-[4-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide has a molecular weight of 610.05 g/mol, XLogP of 4.69, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-5-[4-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 118117450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).