7-[[4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-5-sulfonamide

C17H19N7O3S — CID 53475772

About 7-[[4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-5-sulfonamide

7-[[4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-5-sulfonamide (PubChem CID 53475772) has the molecular formula C17H19N7O3S and a molecular weight of 401.45 g/mol. Its IUPAC name is 7-[[4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-5-sulfonamide.

Molecular Properties

• Compound Name: 7-[[4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-5-sulfonamide
• PubChem CID: 53475772
• Molecular Formula: C17H19N7O3S
• Molecular Weight: 401.45 g/mol
• Exact Mass: 401.13
• IUPAC Name: 7-[[4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-5-sulfonamide
• SMILES: Cc1[nH]nc(Nc2ccnc(Nc3cc(S(N)(=O)=O)cc4c3OCC4)n2)c1C
• InChI: InChI=1S/C17H19N7O3S/c1-9-10(2)23-24-16(9)21-14-3-5-19-17(22-14)20-13-8-12(28(18,25)26)7-11-4-6-27-15(11)13/h3,5,7-8H,4,6H2,1-2H3,(H2,18,25,26)(H3,19,20,21,22,23,24)
• InChIKey: NMFXGQHDRKPXHN-UHFFFAOYSA-N
• XLogP: 1.89
• TPSA: 147.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.45
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-[[4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-5-sulfonamide?

The IUPAC name of 7-[[4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-5-sulfonamide (CID 53475772) is 7-[[4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-5-sulfonamide.

What is the SMILES notation for 7-[[4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-5-sulfonamide?

The canonical SMILES for 7-[[4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-5-sulfonamide is Cc1[nH]nc(Nc2ccnc(Nc3cc(S(N)(=O)=O)cc4c3OCC4)n2)c1C.

What is the InChIKey of 7-[[4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-5-sulfonamide?

The InChIKey is NMFXGQHDRKPXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N7O3S/c1-9-10(2)23-24-16(9)21-14-3-5-19-17(22-14)20-13-8-12(28(18,25)26)7-11-4-6-27-15(11)13/h3,5,7-8H,4,6H2,1-2H3,(H2,18,25,26)(H3,19,20,21,22,23,24).

What are the key properties of 7-[[4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-5-sulfonamide?

7-[[4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-5-sulfonamide has a molecular weight of 401.45 g/mol, XLogP of 1.89, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-5-sulfonamide is sourced from PubChem (CID 53475772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).