[5-[2-[5-[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-1-methylpyrazolidin-3-yl]ethyl]-2-methylphenyl]-[5-ethyl-3-methyl-1-[2-(6-methyl-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]-1-oxooctan-2-yl]-dimethylazanium

C59H89N14O2+ — CID 123422593

IUPAC[5-[2-[5-[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-1-methylpyrazolidin-3-yl]ethyl]-2-methylphenyl]-[5-ethyl-3-methyl-1-[2-(6-methyl-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]-1-oxooctan-2-yl]-dimethylazanium
SMILESCCCC(CC)CC(C)C(C(=O)N1CCCCC1c1cc2nc(N3CCCC3)c(C)cn2n1)[N+](C)(C)c1cc(CCC2CC(C(=O)N3CCCCC3c3cc4nc(N5CCC(N)C5)c(C)cn4n3)N(C)N2)ccc1C
InChIInChI=1S/C59H89N14O2/c1-10-18-43(11-2)31-40(4)55(59(75)70-29-15-13-20-50(70)48-35-53-61-56(67-26-16-17-27-67)41(5)36-71(53)65-48)73(8,9)52-32-44(22-21-39(52)3)23-24-46-33-51(66(7)63-46)58(74)69-28-14-12-19-49(69)47-34-54-62-57(42(6)37-72(54)64-47)68-30-25-45(60)38-68/h21-22,32,34-37,40,43,45-46,49-51,55,63H,10-20,23-31,33,38,60H2,1-9H3/q+1
InChIKeyIDKFOZHEEJSUMB-UHFFFAOYSA-N
MW1026.46 g/mol
LogP8.64
Rot. Bonds17

About [5-[2-[5-[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-1-methylpyrazolidin-3-yl]ethyl]-2-methylphenyl]-[5-ethyl-3-methyl-1-[2-(6-methyl-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]-1-oxooctan-2-yl]-dimethylazanium

[5-[2-[5-[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-1-methylpyrazolidin-3-yl]ethyl]-2-methylphenyl]-[5-ethyl-3-methyl-1-[2-(6-methyl-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]-1-oxooctan-2-yl]-dimethylazanium (PubChem CID 123422593) has the molecular formula C59H89N14O2+ and a molecular weight of 1026.46 g/mol. Its IUPAC name is [5-[2-[5-[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-1-methylpyrazolidin-3-yl]ethyl]-2-methylphenyl]-[5-ethyl-3-methyl-1-[2-(6-methyl-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]-1-oxooctan-2-yl]-dimethylazanium.

Molecular Properties

Compound Name[5-[2-[5-[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-1-methylpyrazolidin-3-yl]ethyl]-2-methylphenyl]-[5-ethyl-3-methyl-1-[2-(6-methyl-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]-1-oxooctan-2-yl]-dimethylazanium
PubChem CID123422593
Molecular FormulaC59H89N14O2+
Molecular Weight1026.46 g/mol
Exact Mass1025.73
IUPAC Name[5-[2-[5-[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-1-methylpyrazolidin-3-yl]ethyl]-2-methylphenyl]-[5-ethyl-3-methyl-1-[2-(6-methyl-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]-1-oxooctan-2-yl]-dimethylazanium
SMILESCCCC(CC)CC(C)C(C(=O)N1CCCCC1c1cc2nc(N3CCCC3)c(C)cn2n1)[N+](C)(C)c1cc(CCC2CC(C(=O)N3CCCCC3c3cc4nc(N5CCC(N)C5)c(C)cn4n3)N(C)N2)ccc1C
InChIInChI=1S/C59H89N14O2/c1-10-18-43(11-2)31-40(4)55(59(75)70-29-15-13-20-50(70)48-35-53-61-56(67-26-16-17-27-67)41(5)36-71(53)65-48)73(8,9)52-32-44(22-21-39(52)3)23-24-46-33-51(66(7)63-46)58(74)69-28-14-12-19-49(69)47-34-54-62-57(42(6)37-72(54)64-47)68-30-25-45(60)38-68/h21-22,32,34-37,40,43,45-46,49-51,55,63H,10-20,23-31,33,38,60H2,1-9H3/q+1
InChIKeyIDKFOZHEEJSUMB-UHFFFAOYSA-N
XLogP8.64
TPSA148.77 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001026.46
LogP ≤ 58.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [5-[2-[5-[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-1-methylpyrazolidin-3-yl]ethyl]-2-methylphenyl]-[5-ethyl-3-methyl-1-[2-(6-methyl-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]-1-oxooctan-2-yl]-dimethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1S,5R)-3-[5-methyl-10-(6-phenyl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone
CID 136259917
[(1S,5R)-3-[10-(6-phenyl-3-pyridinyl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone
CID 136240948
(3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]-N-(3-pyridin-4-yl-1H-indazol-5-yl)pyrrolidin-1-ium-3-carboxamide
CID 117072203
Ethyl 3-(3-(2-oxoindolin-6-yl)-2-(pyridin-4-yl)-1,2-dihydropyrazolo[1,5-a]pyrimidin-7-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 44227477
5-[4-[4-[[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]phenyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 172442557
US10493060, Example 6
CID 154702210
US10493060, Example 7
CID 154702211
US10493060, Example 8
CID 154702212
US10493060, Example 9
CID 154702213
US10493060, Example 57
CID 154702258
US10934304, Example 39
CID 154968045
US10934304, Example 37
CID 154968166

Frequently Asked Questions

What is the IUPAC name of [5-[2-[5-[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-1-methylpyrazolidin-3-yl]ethyl]-2-methylphenyl]-[5-ethyl-3-methyl-1-[2-(6-methyl-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]-1-oxooctan-2-yl]-dimethylazanium?
The IUPAC name of [5-[2-[5-[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-1-methylpyrazolidin-3-yl]ethyl]-2-methylphenyl]-[5-ethyl-3-methyl-1-[2-(6-methyl-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]-1-oxooctan-2-yl]-dimethylazanium (CID 123422593) is [5-[2-[5-[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-1-methylpyrazolidin-3-yl]ethyl]-2-methylphenyl]-[5-ethyl-3-methyl-1-[2-(6-methyl-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]-1-oxooctan-2-yl]-dimethylazanium.
What is the SMILES notation for [5-[2-[5-[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-1-methylpyrazolidin-3-yl]ethyl]-2-methylphenyl]-[5-ethyl-3-methyl-1-[2-(6-methyl-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]-1-oxooctan-2-yl]-dimethylazanium?
The canonical SMILES for [5-[2-[5-[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-1-methylpyrazolidin-3-yl]ethyl]-2-methylphenyl]-[5-ethyl-3-methyl-1-[2-(6-methyl-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]-1-oxooctan-2-yl]-dimethylazanium is CCCC(CC)CC(C)C(C(=O)N1CCCCC1c1cc2nc(N3CCCC3)c(C)cn2n1)[N+](C)(C)c1cc(CCC2CC(C(=O)N3CCCCC3c3cc4nc(N5CCC(N)C5)c(C)cn4n3)N(C)N2)ccc1C.
What is the InChIKey of [5-[2-[5-[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-1-methylpyrazolidin-3-yl]ethyl]-2-methylphenyl]-[5-ethyl-3-methyl-1-[2-(6-methyl-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]-1-oxooctan-2-yl]-dimethylazanium?
The InChIKey is IDKFOZHEEJSUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H89N14O2/c1-10-18-43(11-2)31-40(4)55(59(75)70-29-15-13-20-50(70)48-35-53-61-56(67-26-16-17-27-67)41(5)36-71(53)65-48)73(8,9)52-32-44(22-21-39(52)3)23-24-46-33-51(66(7)63-46)58(74)69-28-14-12-19-49(69)47-34-54-62-57(42(6)37-72(54)64-47)68-30-25-45(60)38-68/h21-22,32,34-37,40,43,45-46,49-51,55,63H,10-20,23-31,33,38,60H2,1-9H3/q+1.
What are the key properties of [5-[2-[5-[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-1-methylpyrazolidin-3-yl]ethyl]-2-methylphenyl]-[5-ethyl-3-methyl-1-[2-(6-methyl-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]-1-oxooctan-2-yl]-dimethylazanium?
[5-[2-[5-[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-1-methylpyrazolidin-3-yl]ethyl]-2-methylphenyl]-[5-ethyl-3-methyl-1-[2-(6-methyl-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]-1-oxooctan-2-yl]-dimethylazanium has a molecular weight of 1026.46 g/mol, XLogP of 8.64, 17 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-[5-[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-1-methylpyrazolidin-3-yl]ethyl]-2-methylphenyl]-[5-ethyl-3-methyl-1-[2-(6-methyl-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]-1-oxooctan-2-yl]-dimethylazanium is sourced from PubChem (CID 123422593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).