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

C28H27ClF2N8O4S — CID 118116635

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

N-[2-chloro-5-[4-[[1-(morpholine-4-carbonyl)piperidin-4-yl]amino]pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide (PubChem CID 118116635) has the molecular formula C28H27ClF2N8O4S and a molecular weight of 645.09 g/mol. Its IUPAC name is N-[2-chloro-5-[4-[[1-(morpholine-4-carbonyl)piperidin-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-(morpholine-4-carbonyl)piperidin-4-yl]amino]pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide
• PubChem CID: 118116635
• Molecular Formula: C28H27ClF2N8O4S
• Molecular Weight: 645.09 g/mol
• Exact Mass: 644.15
• IUPAC Name: N-[2-chloro-5-[4-[[1-(morpholine-4-carbonyl)piperidin-4-yl]amino]pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide
• SMILES: O=C(N1CCOCC1)N1CCC(Nc2ncnc3ccc(-c4cnc(Cl)c(NS(=O)(=O)c5ccc(F)cc5F)c4)nc23)CC1
• InChI: InChI=1S/C28H27ClF2N8O4S/c29-26-23(37-44(41,42)24-4-1-18(30)14-20(24)31)13-17(15-32-26)21-2-3-22-25(36-21)27(34-16-33-22)35-19-5-7-38(8-6-19)28(40)39-9-11-43-12-10-39/h1-4,13-16,19,37H,5-12H2,(H,33,34,35)
• InChIKey: WUTOVAFKCJTUHF-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 142.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.09
LogP ≤ 5	4.15
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-[[1-(morpholine-4-carbonyl)piperidin-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-(morpholine-4-carbonyl)piperidin-4-yl]amino]pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide (CID 118116635) is N-[2-chloro-5-[4-[[1-(morpholine-4-carbonyl)piperidin-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-(morpholine-4-carbonyl)piperidin-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-(morpholine-4-carbonyl)piperidin-4-yl]amino]pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide is O=C(N1CCOCC1)N1CCC(Nc2ncnc3ccc(-c4cnc(Cl)c(NS(=O)(=O)c5ccc(F)cc5F)c4)nc23)CC1.

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

The InChIKey is WUTOVAFKCJTUHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClF2N8O4S/c29-26-23(37-44(41,42)24-4-1-18(30)14-20(24)31)13-17(15-32-26)21-2-3-22-25(36-21)27(34-16-33-22)35-19-5-7-38(8-6-19)28(40)39-9-11-43-12-10-39/h1-4,13-16,19,37H,5-12H2,(H,33,34,35).

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

N-[2-chloro-5-[4-[[1-(morpholine-4-carbonyl)piperidin-4-yl]amino]pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide has a molecular weight of 645.09 g/mol, XLogP of 4.15, 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-[[1-(morpholine-4-carbonyl)piperidin-4-yl]amino]pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 118116635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).