2-[[(E)-[amino-[[1-[2-[1-[5-ethyl-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]amino]methylidene]amino]methyl]-1-[1-[2-[1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]guanidine

C₅₄H₇₂N₁₈O₆S₂ — CID 155743114

About 2-[[(E)-[amino-[[1-[2-[1-[5-ethyl-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]amino]methylidene]amino]methyl]-1-[1-[2-[1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]guanidine

2-[[(E)-[amino-[[1-[2-[1-[5-ethyl-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]amino]methylidene]amino]methyl]-1-[1-[2-[1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]guanidine (PubChem CID 155743114) has the molecular formula C₅₄H₇₂N₁₈O₆S₂ and a molecular weight of 1133.42 g/mol. Its IUPAC name is 2-[[(E)-[amino-[[1-[2-[1-[5-ethyl-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]amino]methylidene]amino]methyl]-1-[1-[2-[1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]guanidine.

Molecular Properties

• Compound Name: 2-[[(E)-[amino-[[1-[2-[1-[5-ethyl-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]amino]methylidene]amino]methyl]-1-[1-[2-[1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]guanidine
• PubChem CID: 155743114
• Molecular Formula: C₅₄H₇₂N₁₈O₆S₂
• Molecular Weight: 1133.42 g/mol
• Exact Mass: 1132.53
• IUPAC Name: 2-[[(E)-[amino-[[1-[2-[1-[5-ethyl-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]amino]methylidene]amino]methyl]-1-[1-[2-[1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]guanidine
• SMILES: CCc1ccc(NS(C)(=O)=O)c(C(=O)N2CCCCC2c2cc3nc(N4CCC(N/C(N)=N/C/N=C(\N)NC5CCN(c6nc7cc(C8CCCCN8C(=O)c8cc(C)ccc8NS(C)(=O)=O)nn7cc6C)C5)C4)c(C)cn3n2)c1
• InChI: InChI=1S/C54H72N18O6S2/c1-7-36-15-17-42(66-80(6,77)78)40(25-36)52(74)70-21-11-9-13-46(70)44-27-48-62-50(35(4)29-72(48)64-44)68-23-19-38(31-68)60-54(56)58-32-57-53(55)59-37-18-22-67(30-37)49-34(3)28-71-47(61-49)26-43(63-71)45-12-8-10-20-69(45)51(73)39-24-33(2)14-16-41(39)65-79(5,75)76/h14-17,24-29,37-38,45-46,65-66H,7-13,18-23,30-32H2,1-6H3,(H3,55,57,59)(H3,56,58,60)
• InChIKey: MMVMNZNJNFOVDI-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 300.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1133.42
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-[amino-[[1-[2-[1-[5-ethyl-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]amino]methylidene]amino]methyl]-1-[1-[2-[1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]guanidine?

The IUPAC name of 2-[[(E)-[amino-[[1-[2-[1-[5-ethyl-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]amino]methylidene]amino]methyl]-1-[1-[2-[1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]guanidine (CID 155743114) is 2-[[(E)-[amino-[[1-[2-[1-[5-ethyl-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]amino]methylidene]amino]methyl]-1-[1-[2-[1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]guanidine.

What is the SMILES notation for 2-[[(E)-[amino-[[1-[2-[1-[5-ethyl-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]amino]methylidene]amino]methyl]-1-[1-[2-[1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]guanidine?

The canonical SMILES for 2-[[(E)-[amino-[[1-[2-[1-[5-ethyl-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]amino]methylidene]amino]methyl]-1-[1-[2-[1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]guanidine is CCc1ccc(NS(C)(=O)=O)c(C(=O)N2CCCCC2c2cc3nc(N4CCC(N/C(N)=N/C/N=C(\N)NC5CCN(c6nc7cc(C8CCCCN8C(=O)c8cc(C)ccc8NS(C)(=O)=O)nn7cc6C)C5)C4)c(C)cn3n2)c1.

What is the InChIKey of 2-[[(E)-[amino-[[1-[2-[1-[5-ethyl-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]amino]methylidene]amino]methyl]-1-[1-[2-[1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]guanidine?

The InChIKey is MMVMNZNJNFOVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H72N18O6S2/c1-7-36-15-17-42(66-80(6,77)78)40(25-36)52(74)70-21-11-9-13-46(70)44-27-48-62-50(35(4)29-72(48)64-44)68-23-19-38(31-68)60-54(56)58-32-57-53(55)59-37-18-22-67(30-37)49-34(3)28-71-47(61-49)26-43(63-71)45-12-8-10-20-69(45)51(73)39-24-33(2)14-16-41(39)65-79(5,75)76/h14-17,24-29,37-38,45-46,65-66H,7-13,18-23,30-32H2,1-6H3,(H3,55,57,59)(H3,56,58,60).

What are the key properties of 2-[[(E)-[amino-[[1-[2-[1-[5-ethyl-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]amino]methylidene]amino]methyl]-1-[1-[2-[1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]guanidine?

2-[[(E)-[amino-[[1-[2-[1-[5-ethyl-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]amino]methylidene]amino]methyl]-1-[1-[2-[1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]guanidine has a molecular weight of 1133.42 g/mol, XLogP of 4.36, 15 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(E)-[amino-[[1-[2-[1-[5-ethyl-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]amino]methylidene]amino]methyl]-1-[1-[2-[1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]guanidine is sourced from PubChem (CID 155743114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155743114 — identifiers, structure, computed properties (public domain)

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