[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl] 4-[(5-methyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]piperidine-1-carboxylate;ethane-1,2-disulfonic acid;hydrate

C28H47N7O10S2 — CID 158071445

About [(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl] 4-[(5-methyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]piperidine-1-carboxylate;ethane-1,2-disulfonic acid;hydrate

[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl] 4-[(5-methyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]piperidine-1-carboxylate;ethane-1,2-disulfonic acid;hydrate (PubChem CID 158071445) has the molecular formula C28H47N7O10S2 and a molecular weight of 705.86 g/mol. Its IUPAC name is [(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl] 4-[(5-methyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]piperidine-1-carboxylate;ethane-1,2-disulfonic acid;hydrate.

Molecular Properties

• Compound Name: [(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl] 4-[(5-methyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]piperidine-1-carboxylate;ethane-1,2-disulfonic acid;hydrate
• PubChem CID: 158071445
• Molecular Formula: C28H47N7O10S2
• Molecular Weight: 705.86 g/mol
• Exact Mass: 705.28
• IUPAC Name: [(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl] 4-[(5-methyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]piperidine-1-carboxylate;ethane-1,2-disulfonic acid;hydrate
• SMILES: Cc1cc(NC2CCN(C(=O)O[C@H]3CCN(C(=O)/C=C/CN(C)C)C3)CC2)n2ncc(C(C)C)c2n1.O.O=S(=O)(O)CCS(=O)(=O)O
• InChI: InChI=1S/C26H39N7O3.C2H6O6S2.H2O/c1-18(2)22-16-27-33-23(15-19(3)28-25(22)33)29-20-8-12-31(13-9-20)26(35)36-21-10-14-32(17-21)24(34)7-6-11-30(4)5;3-9(4,5)1-2-10(6,7)8;/h6-7,15-16,18,20-21,29H,8-14,17H2,1-5H3;1-2H2,(H,3,4,5)(H,6,7,8);1H2/b7-6+;;/t21-;;/m0../s1
• InChIKey: MJXXNCRHYHSFQM-STEWLIJWSA-N
• XLogP: 0.83
• TPSA: 235.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.86
LogP ≤ 5	0.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl] 4-[(5-methyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]piperidine-1-carboxylate;ethane-1,2-disulfonic acid;hydrate?

The IUPAC name of [(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl] 4-[(5-methyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]piperidine-1-carboxylate;ethane-1,2-disulfonic acid;hydrate (CID 158071445) is [(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl] 4-[(5-methyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]piperidine-1-carboxylate;ethane-1,2-disulfonic acid;hydrate.

What is the SMILES notation for [(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl] 4-[(5-methyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]piperidine-1-carboxylate;ethane-1,2-disulfonic acid;hydrate?

The canonical SMILES for [(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl] 4-[(5-methyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]piperidine-1-carboxylate;ethane-1,2-disulfonic acid;hydrate is Cc1cc(NC2CCN(C(=O)O[C@H]3CCN(C(=O)/C=C/CN(C)C)C3)CC2)n2ncc(C(C)C)c2n1.O.O=S(=O)(O)CCS(=O)(=O)O.

What is the InChIKey of [(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl] 4-[(5-methyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]piperidine-1-carboxylate;ethane-1,2-disulfonic acid;hydrate?

The InChIKey is MJXXNCRHYHSFQM-STEWLIJWSA-N. The full InChI is InChI=1S/C26H39N7O3.C2H6O6S2.H2O/c1-18(2)22-16-27-33-23(15-19(3)28-25(22)33)29-20-8-12-31(13-9-20)26(35)36-21-10-14-32(17-21)24(34)7-6-11-30(4)5;3-9(4,5)1-2-10(6,7)8;/h6-7,15-16,18,20-21,29H,8-14,17H2,1-5H3;1-2H2,(H,3,4,5)(H,6,7,8);1H2/b7-6+;;/t21-;;/m0../s1.

What are the key properties of [(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl] 4-[(5-methyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]piperidine-1-carboxylate;ethane-1,2-disulfonic acid;hydrate?

[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl] 4-[(5-methyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]piperidine-1-carboxylate;ethane-1,2-disulfonic acid;hydrate has a molecular weight of 705.86 g/mol, XLogP of 0.83, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl] 4-[(5-methyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]piperidine-1-carboxylate;ethane-1,2-disulfonic acid;hydrate is sourced from PubChem (CID 158071445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).