3-[2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[3-[3-(dimethylamino)propyl-methylamino]propyl]-5-methylbenzamide

C36H42FN11O2 — CID 78322202

IUPAC3-[2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[3-[3-(dimethylamino)propyl-methylamino]propyl]-5-methylbenzamide
SMILESCc1cc(C(=O)NCCCN(C)CCCN(C)C)cc(-c2nc(Cn3nc(-c4cc(O)cc(F)c4)c4c(N)ncnc43)nn3ccc(C)c23)c1
InChIInChI=1S/C36H42FN11O2/c1-22-14-24(16-26(15-22)36(50)39-9-6-11-46(5)12-7-10-45(3)4)32-33-23(2)8-13-47(33)43-29(42-32)20-48-35-30(34(38)40-21-41-35)31(44-48)25-17-27(37)19-28(49)18-25/h8,13-19,21,49H,6-7,9-12,20H2,1-5H3,(H,39,50)(H2,38,40,41)
InChIKeyBEOLPPGLTQBOCI-UHFFFAOYSA-N
MW679.81 g/mol
LogP4.30
Rot. Bonds13

About 3-[2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[3-[3-(dimethylamino)propyl-methylamino]propyl]-5-methylbenzamide

3-[2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[3-[3-(dimethylamino)propyl-methylamino]propyl]-5-methylbenzamide (PubChem CID 78322202) has the molecular formula C36H42FN11O2 and a molecular weight of 679.81 g/mol. Its IUPAC name is 3-[2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[3-[3-(dimethylamino)propyl-methylamino]propyl]-5-methylbenzamide.

Molecular Properties

Compound Name3-[2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[3-[3-(dimethylamino)propyl-methylamino]propyl]-5-methylbenzamide
PubChem CID78322202
Molecular FormulaC36H42FN11O2
Molecular Weight679.81 g/mol
Exact Mass679.35
IUPAC Name3-[2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[3-[3-(dimethylamino)propyl-methylamino]propyl]-5-methylbenzamide
SMILESCc1cc(C(=O)NCCCN(C)CCCN(C)C)cc(-c2nc(Cn3nc(-c4cc(O)cc(F)c4)c4c(N)ncnc43)nn3ccc(C)c23)c1
InChIInChI=1S/C36H42FN11O2/c1-22-14-24(16-26(15-22)36(50)39-9-6-11-46(5)12-7-10-45(3)4)32-33-23(2)8-13-47(33)43-29(42-32)20-48-35-30(34(38)40-21-41-35)31(44-48)25-17-27(37)19-28(49)18-25/h8,13-19,21,49H,6-7,9-12,20H2,1-5H3,(H,39,50)(H2,38,40,41)
InChIKeyBEOLPPGLTQBOCI-UHFFFAOYSA-N
XLogP4.30
TPSA155.62 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.81
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3-[2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[3-[3-(dimethylamino)propyl-methylamino]propyl]-5-methylbenzamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[3-[3-(dimethylamino)propyl-methylamino]propyl]-5-methylbenzamide?
The IUPAC name of 3-[2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[3-[3-(dimethylamino)propyl-methylamino]propyl]-5-methylbenzamide (CID 78322202) is 3-[2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[3-[3-(dimethylamino)propyl-methylamino]propyl]-5-methylbenzamide.
What is the SMILES notation for 3-[2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[3-[3-(dimethylamino)propyl-methylamino]propyl]-5-methylbenzamide?
The canonical SMILES for 3-[2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[3-[3-(dimethylamino)propyl-methylamino]propyl]-5-methylbenzamide is Cc1cc(C(=O)NCCCN(C)CCCN(C)C)cc(-c2nc(Cn3nc(-c4cc(O)cc(F)c4)c4c(N)ncnc43)nn3ccc(C)c23)c1.
What is the InChIKey of 3-[2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[3-[3-(dimethylamino)propyl-methylamino]propyl]-5-methylbenzamide?
The InChIKey is BEOLPPGLTQBOCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42FN11O2/c1-22-14-24(16-26(15-22)36(50)39-9-6-11-46(5)12-7-10-45(3)4)32-33-23(2)8-13-47(33)43-29(42-32)20-48-35-30(34(38)40-21-41-35)31(44-48)25-17-27(37)19-28(49)18-25/h8,13-19,21,49H,6-7,9-12,20H2,1-5H3,(H,39,50)(H2,38,40,41).
What are the key properties of 3-[2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[3-[3-(dimethylamino)propyl-methylamino]propyl]-5-methylbenzamide?
3-[2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[3-[3-(dimethylamino)propyl-methylamino]propyl]-5-methylbenzamide has a molecular weight of 679.81 g/mol, XLogP of 4.30, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[3-[3-(dimethylamino)propyl-methylamino]propyl]-5-methylbenzamide is sourced from PubChem (CID 78322202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).