N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C21H24N6O4S — CID 122315464

About N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 122315464) has the molecular formula C21H24N6O4S and a molecular weight of 456.53 g/mol. Its IUPAC name is N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

• Compound Name: N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
• PubChem CID: 122315464
• Molecular Formula: C21H24N6O4S
• Molecular Weight: 456.53 g/mol
• Exact Mass: 456.16
• IUPAC Name: N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
• SMILES: Cc1ccnc(Nc2cc(NCCNS(=O)(=O)c3ccc4c(c3)OCCO4)nc(C)n2)c1
• InChI: InChI=1S/C21H24N6O4S/c1-14-5-6-22-19(11-14)27-21-13-20(25-15(2)26-21)23-7-8-24-32(28,29)16-3-4-17-18(12-16)31-10-9-30-17/h3-6,11-13,24H,7-10H2,1-2H3,(H2,22,23,25,26,27)
• InChIKey: QWRZHCCGNYXJEG-UHFFFAOYSA-N
• XLogP: 2.39
• TPSA: 127.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.53
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?

The IUPAC name of N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 122315464) is N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

What is the SMILES notation for N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?

The canonical SMILES for N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is Cc1ccnc(Nc2cc(NCCNS(=O)(=O)c3ccc4c(c3)OCCO4)nc(C)n2)c1.

What is the InChIKey of N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?

The InChIKey is QWRZHCCGNYXJEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O4S/c1-14-5-6-22-19(11-14)27-21-13-20(25-15(2)26-21)23-7-8-24-32(28,29)16-3-4-17-18(12-16)31-10-9-30-17/h3-6,11-13,24H,7-10H2,1-2H3,(H2,22,23,25,26,27).

What are the key properties of N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?

N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 456.53 g/mol, XLogP of 2.39, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 122315464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).