N-[2-chloro-5-[4-(1-methylpiperidin-4-yl)oxypyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide

C24H21ClF2N6O3S — CID 66558033

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

N-[2-chloro-5-[4-(1-methylpiperidin-4-yl)oxypyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide (PubChem CID 66558033) has the molecular formula C24H21ClF2N6O3S and a molecular weight of 546.99 g/mol. Its IUPAC name is N-[2-chloro-5-[4-(1-methylpiperidin-4-yl)oxypyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[2-chloro-5-[4-(1-methylpiperidin-4-yl)oxypyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide
• PubChem CID: 66558033
• Molecular Formula: C24H21ClF2N6O3S
• Molecular Weight: 546.99 g/mol
• Exact Mass: 546.11
• IUPAC Name: N-[2-chloro-5-[4-(1-methylpiperidin-4-yl)oxypyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide
• SMILES: CN1CCC(Oc2ncnc3ccc(-c4cnc(Cl)c(NS(=O)(=O)c5ccc(F)cc5F)c4)nc23)CC1
• InChI: InChI=1S/C24H21ClF2N6O3S/c1-33-8-6-16(7-9-33)36-24-22-19(29-13-30-24)4-3-18(31-22)14-10-20(23(25)28-12-14)32-37(34,35)21-5-2-15(26)11-17(21)27/h2-5,10-13,16,32H,6-9H2,1H3
• InChIKey: AYXNKGOCZQARJK-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 110.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.99
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-methylpiperidin-4-yl)oxypyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide?

The IUPAC name of N-[2-chloro-5-[4-(1-methylpiperidin-4-yl)oxypyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide (CID 66558033) is N-[2-chloro-5-[4-(1-methylpiperidin-4-yl)oxypyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide.

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

The canonical SMILES for N-[2-chloro-5-[4-(1-methylpiperidin-4-yl)oxypyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide is CN1CCC(Oc2ncnc3ccc(-c4cnc(Cl)c(NS(=O)(=O)c5ccc(F)cc5F)c4)nc23)CC1.

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

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

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

N-[2-chloro-5-[4-(1-methylpiperidin-4-yl)oxypyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide has a molecular weight of 546.99 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-5-[4-(1-methylpiperidin-4-yl)oxypyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 66558033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).