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-[1-[3-(dimethylamino)propyl]piperidin-4-yl]-5-methylbenzamide

C37H42FN11O2 — CID 90345361

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-[1-[3-(dimethylamino)propyl]piperidin-4-yl]-5-methylbenzamide
SMILESCc1cc(C(=O)NC2CCN(CCCN(C)C)CC2)cc(-c2nc(Cn3nc(-c4cc(O)cc(F)c4)c4c(N)ncnc43)nn3ccc(C)c23)c1
InChIInChI=1S/C37H42FN11O2/c1-22-14-24(16-26(15-22)37(51)42-28-7-11-47(12-8-28)10-5-9-46(3)4)33-34-23(2)6-13-48(34)44-30(43-33)20-49-36-31(35(39)40-21-41-36)32(45-49)25-17-27(38)19-29(50)18-25/h6,13-19,21,28,50H,5,7-12,20H2,1-4H3,(H,42,51)(H2,39,40,41)
InChIKeyBZQGYYOSEIKGPB-UHFFFAOYSA-N
MW691.82 g/mol
LogP4.44
Rot. Bonds10

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-[1-[3-(dimethylamino)propyl]piperidin-4-yl]-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-[1-[3-(dimethylamino)propyl]piperidin-4-yl]-5-methylbenzamide (PubChem CID 90345361) has the molecular formula C37H42FN11O2 and a molecular weight of 691.82 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-[1-[3-(dimethylamino)propyl]piperidin-4-yl]-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-[1-[3-(dimethylamino)propyl]piperidin-4-yl]-5-methylbenzamide
PubChem CID90345361
Molecular FormulaC37H42FN11O2
Molecular Weight691.82 g/mol
Exact Mass691.35
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-[1-[3-(dimethylamino)propyl]piperidin-4-yl]-5-methylbenzamide
SMILESCc1cc(C(=O)NC2CCN(CCCN(C)C)CC2)cc(-c2nc(Cn3nc(-c4cc(O)cc(F)c4)c4c(N)ncnc43)nn3ccc(C)c23)c1
InChIInChI=1S/C37H42FN11O2/c1-22-14-24(16-26(15-22)37(51)42-28-7-11-47(12-8-28)10-5-9-46(3)4)33-34-23(2)6-13-48(34)44-30(43-33)20-49-36-31(35(39)40-21-41-36)32(45-49)25-17-27(38)19-29(50)18-25/h6,13-19,21,28,50H,5,7-12,20H2,1-4H3,(H,42,51)(H2,39,40,41)
InChIKeyBZQGYYOSEIKGPB-UHFFFAOYSA-N
XLogP4.44
TPSA155.62 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.82
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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-[1-[3-(dimethylamino)propyl]piperidin-4-yl]-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-[1-[3-(dimethylamino)propyl]piperidin-4-yl]-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-[1-[3-(dimethylamino)propyl]piperidin-4-yl]-5-methylbenzamide (CID 90345361) 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-[1-[3-(dimethylamino)propyl]piperidin-4-yl]-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-[1-[3-(dimethylamino)propyl]piperidin-4-yl]-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-[1-[3-(dimethylamino)propyl]piperidin-4-yl]-5-methylbenzamide is Cc1cc(C(=O)NC2CCN(CCCN(C)C)CC2)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-[1-[3-(dimethylamino)propyl]piperidin-4-yl]-5-methylbenzamide?
The InChIKey is BZQGYYOSEIKGPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42FN11O2/c1-22-14-24(16-26(15-22)37(51)42-28-7-11-47(12-8-28)10-5-9-46(3)4)33-34-23(2)6-13-48(34)44-30(43-33)20-49-36-31(35(39)40-21-41-36)32(45-49)25-17-27(38)19-29(50)18-25/h6,13-19,21,28,50H,5,7-12,20H2,1-4H3,(H,42,51)(H2,39,40,41).
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-[1-[3-(dimethylamino)propyl]piperidin-4-yl]-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-[1-[3-(dimethylamino)propyl]piperidin-4-yl]-5-methylbenzamide has a molecular weight of 691.82 g/mol, XLogP of 4.44, 10 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-[1-[3-(dimethylamino)propyl]piperidin-4-yl]-5-methylbenzamide is sourced from PubChem (CID 90345361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).