4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-N,N-dimethyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-sulfonamide

C21H32FN7O4S — CID 166818532

About 4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-N,N-dimethyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-sulfonamide

4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-N,N-dimethyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-sulfonamide (PubChem CID 166818532) has the molecular formula C21H32FN7O4S and a molecular weight of 497.60 g/mol. Its IUPAC name is 4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-N,N-dimethyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-sulfonamide.

Molecular Properties

• Compound Name: 4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-N,N-dimethyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-sulfonamide
• PubChem CID: 166818532
• Molecular Formula: C21H32FN7O4S
• Molecular Weight: 497.60 g/mol
• Exact Mass: 497.22
• IUPAC Name: 4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-N,N-dimethyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-sulfonamide
• SMILES: C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CN(S(=O)(=O)N(C)C)C3)CC1
• InChI: InChI=1S/C21H32FN7O4S/c1-15(22)20(30)28-10-8-27(9-11-28)19-17-12-29(34(31,32)25(2)3)13-18(17)23-21(24-19)33-14-16-6-5-7-26(16)4/h16H,1,5-14H2,2-4H3/t16-/m0/s1
• InChIKey: XUNNLRJWOOQAAI-INIZCTEOSA-N
• XLogP: 0.20
• TPSA: 102.42 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.60
LogP ≤ 5	0.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-N,N-dimethyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-sulfonamide?

The IUPAC name of 4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-N,N-dimethyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-sulfonamide (CID 166818532) is 4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-N,N-dimethyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-sulfonamide.

What is the SMILES notation for 4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-N,N-dimethyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-sulfonamide?

The canonical SMILES for 4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-N,N-dimethyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-sulfonamide is C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CN(S(=O)(=O)N(C)C)C3)CC1.

What is the InChIKey of 4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-N,N-dimethyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-sulfonamide?

The InChIKey is XUNNLRJWOOQAAI-INIZCTEOSA-N. The full InChI is InChI=1S/C21H32FN7O4S/c1-15(22)20(30)28-10-8-27(9-11-28)19-17-12-29(34(31,32)25(2)3)13-18(17)23-21(24-19)33-14-16-6-5-7-26(16)4/h16H,1,5-14H2,2-4H3/t16-/m0/s1.

What are the key properties of 4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-N,N-dimethyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-sulfonamide?

4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-N,N-dimethyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-sulfonamide has a molecular weight of 497.60 g/mol, XLogP of 0.20, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-N,N-dimethyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-sulfonamide is sourced from PubChem (CID 166818532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).