2-(2-aminoethoxy)-N-[4-methyl-6-[(5-prop-2-ynoyl-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl)methyl]-1,2-benzoxazol-3-yl]benzenesulfonamide

C25H24N6O5S — CID 170148814

About 2-(2-aminoethoxy)-N-[4-methyl-6-[(5-prop-2-ynoyl-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl)methyl]-1,2-benzoxazol-3-yl]benzenesulfonamide

2-(2-aminoethoxy)-N-[4-methyl-6-[(5-prop-2-ynoyl-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl)methyl]-1,2-benzoxazol-3-yl]benzenesulfonamide (PubChem CID 170148814) has the molecular formula C25H24N6O5S and a molecular weight of 520.57 g/mol. Its IUPAC name is 2-(2-aminoethoxy)-N-[4-methyl-6-[(5-prop-2-ynoyl-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl)methyl]-1,2-benzoxazol-3-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 2-(2-aminoethoxy)-N-[4-methyl-6-[(5-prop-2-ynoyl-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl)methyl]-1,2-benzoxazol-3-yl]benzenesulfonamide
• PubChem CID: 170148814
• Molecular Formula: C25H24N6O5S
• Molecular Weight: 520.57 g/mol
• Exact Mass: 520.15
• IUPAC Name: 2-(2-aminoethoxy)-N-[4-methyl-6-[(5-prop-2-ynoyl-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl)methyl]-1,2-benzoxazol-3-yl]benzenesulfonamide
• SMILES: C#CC(=O)N1Cc2cnn(Cc3cc(C)c4c(NS(=O)(=O)c5ccccc5OCCN)noc4c3)c2C1
• InChI: InChI=1S/C25H24N6O5S/c1-3-23(32)30-14-18-12-27-31(19(18)15-30)13-17-10-16(2)24-21(11-17)36-28-25(24)29-37(33,34)22-7-5-4-6-20(22)35-9-8-26/h1,4-7,10-12H,8-9,13-15,26H2,2H3,(H,28,29)
• InChIKey: GKDYJPXSIFKHLT-UHFFFAOYSA-N
• XLogP: 1.99
• TPSA: 145.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.57
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethoxy)-N-[4-methyl-6-[(5-prop-2-ynoyl-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl)methyl]-1,2-benzoxazol-3-yl]benzenesulfonamide?

The IUPAC name of 2-(2-aminoethoxy)-N-[4-methyl-6-[(5-prop-2-ynoyl-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl)methyl]-1,2-benzoxazol-3-yl]benzenesulfonamide (CID 170148814) is 2-(2-aminoethoxy)-N-[4-methyl-6-[(5-prop-2-ynoyl-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl)methyl]-1,2-benzoxazol-3-yl]benzenesulfonamide.

What is the SMILES notation for 2-(2-aminoethoxy)-N-[4-methyl-6-[(5-prop-2-ynoyl-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl)methyl]-1,2-benzoxazol-3-yl]benzenesulfonamide?

The canonical SMILES for 2-(2-aminoethoxy)-N-[4-methyl-6-[(5-prop-2-ynoyl-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl)methyl]-1,2-benzoxazol-3-yl]benzenesulfonamide is C#CC(=O)N1Cc2cnn(Cc3cc(C)c4c(NS(=O)(=O)c5ccccc5OCCN)noc4c3)c2C1.

What is the InChIKey of 2-(2-aminoethoxy)-N-[4-methyl-6-[(5-prop-2-ynoyl-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl)methyl]-1,2-benzoxazol-3-yl]benzenesulfonamide?

The InChIKey is GKDYJPXSIFKHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O5S/c1-3-23(32)30-14-18-12-27-31(19(18)15-30)13-17-10-16(2)24-21(11-17)36-28-25(24)29-37(33,34)22-7-5-4-6-20(22)35-9-8-26/h1,4-7,10-12H,8-9,13-15,26H2,2H3,(H,28,29).

What are the key properties of 2-(2-aminoethoxy)-N-[4-methyl-6-[(5-prop-2-ynoyl-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl)methyl]-1,2-benzoxazol-3-yl]benzenesulfonamide?

2-(2-aminoethoxy)-N-[4-methyl-6-[(5-prop-2-ynoyl-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl)methyl]-1,2-benzoxazol-3-yl]benzenesulfonamide has a molecular weight of 520.57 g/mol, XLogP of 1.99, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-aminoethoxy)-N-[4-methyl-6-[(5-prop-2-ynoyl-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl)methyl]-1,2-benzoxazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 170148814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).