4-[[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]methyl]-N,N-dimethylaniline

C25H32N8O — CID 90159254

IUPAC4-[[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]methyl]-N,N-dimethylaniline
SMILESCCn1ncc(-c2nc3c(OC4CCN(Cc5ccc(N(C)C)cc5)C4)ncnc3n2C)c1C
InChIInChI=1S/C25H32N8O/c1-6-33-17(2)21(13-28-33)23-29-22-24(31(23)5)26-16-27-25(22)34-20-11-12-32(15-20)14-18-7-9-19(10-8-18)30(3)4/h7-10,13,16,20H,6,11-12,14-15H2,1-5H3
InChIKeySKZVKQWUGHCGFA-UHFFFAOYSA-N
MW460.59 g/mol
LogP3.27
Rot. Bonds7

About 4-[[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]methyl]-N,N-dimethylaniline

4-[[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]methyl]-N,N-dimethylaniline (PubChem CID 90159254) has the molecular formula C25H32N8O and a molecular weight of 460.59 g/mol. Its IUPAC name is 4-[[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]methyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]methyl]-N,N-dimethylaniline
PubChem CID90159254
Molecular FormulaC25H32N8O
Molecular Weight460.59 g/mol
Exact Mass460.27
IUPAC Name4-[[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]methyl]-N,N-dimethylaniline
SMILESCCn1ncc(-c2nc3c(OC4CCN(Cc5ccc(N(C)C)cc5)C4)ncnc3n2C)c1C
InChIInChI=1S/C25H32N8O/c1-6-33-17(2)21(13-28-33)23-29-22-24(31(23)5)26-16-27-25(22)34-20-11-12-32(15-20)14-18-7-9-19(10-8-18)30(3)4/h7-10,13,16,20H,6,11-12,14-15H2,1-5H3
InChIKeySKZVKQWUGHCGFA-UHFFFAOYSA-N
XLogP3.27
TPSA77.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.59
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

(S)-(3-((9-ethyl-8-(6-(trifluoromethyl)pyridin-3-yl)-9H-purin-6-yl)oxy)pyrrolidin-1-yl)(3-methoxyazetidin-1-yl)methanone
CID 90166703
Idrx-42
CID 155587867
US10399985, Example 38
CID 118288258
US10399985, Example 46
CID 122693994
N-[[4-(2-methyltriazol-4-yl)phenyl]methyl]-6-[7-(3-pyrrolidin-1-ylpropoxy)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-amine
CID 155587470
4-[6-[(1-methyl-4-phenylimidazol-2-yl)methoxy]-2-(1H-pyrazol-5-yl)pyrimidin-4-yl]morpholine
CID 165414883
3-(1,5-Dimethylpyrazol-4-yl)-1-methyl-6-(pyridin-2-ylmethoxy)pyrazolo[3,4-b]pyrazine
CID 76321784
3-(1-methyl-5-phenyl-1H-pyrazol-4-yl)-5-propoxy-[1,2,4]triazolo[4,3-a]pyrazine
CID 137636612
5-[7-ethoxy-1-[(1-methylpyrazol-3-yl)methyl]benzimidazol-2-yl]-N,N-diethylpyridin-2-amine
CID 166631766
US9018217, 7-Methoxy-5,8-dimethyl-2-[2-(1-methyl-4-phenyl-1H-imidazol-2-yl)-ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine
CID 44608933
US9018217, 7-Methoxy-5-methyl-2-[2-(1-methyl-4-phenyl-1H-imidazol-2-yl)-ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine
CID 66636196
3-(trifluoromethyl)phenyl (3S)-3-{[8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purin-6-yl]oxy}pyrrolidine-1-carboxylate
CID 74767292

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]methyl]-N,N-dimethylaniline?
The IUPAC name of 4-[[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]methyl]-N,N-dimethylaniline (CID 90159254) is 4-[[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]methyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]methyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]methyl]-N,N-dimethylaniline is CCn1ncc(-c2nc3c(OC4CCN(Cc5ccc(N(C)C)cc5)C4)ncnc3n2C)c1C.
What is the InChIKey of 4-[[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]methyl]-N,N-dimethylaniline?
The InChIKey is SKZVKQWUGHCGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N8O/c1-6-33-17(2)21(13-28-33)23-29-22-24(31(23)5)26-16-27-25(22)34-20-11-12-32(15-20)14-18-7-9-19(10-8-18)30(3)4/h7-10,13,16,20H,6,11-12,14-15H2,1-5H3.
What are the key properties of 4-[[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]methyl]-N,N-dimethylaniline?
4-[[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]methyl]-N,N-dimethylaniline has a molecular weight of 460.59 g/mol, XLogP of 3.27, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]methyl]-N,N-dimethylaniline is sourced from PubChem (CID 90159254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).