3-[4-amino-1-[[5-methyl-4-[1-(3-piperidin-1-ylpropyl)piperidin-4-yl]oxypyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol

C32H39FN10O2 — CID 90345023

IUPAC3-[4-amino-1-[[5-methyl-4-[1-(3-piperidin-1-ylpropyl)piperidin-4-yl]oxypyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
SMILESCc1ccn2nc(Cn3nc(-c4cc(O)cc(F)c4)c4c(N)ncnc43)nc(OC3CCN(CCCN4CCCCC4)CC3)c12
InChIInChI=1S/C32H39FN10O2/c1-21-6-15-42-29(21)32(45-25-7-13-41(14-8-25)12-5-11-40-9-3-2-4-10-40)37-26(38-42)19-43-31-27(30(34)35-20-36-31)28(39-43)22-16-23(33)18-24(44)17-22/h6,15-18,20,25,44H,2-5,7-14,19H2,1H3,(H2,34,35,36)
InChIKeyHAYGIUNWRKAUBP-UHFFFAOYSA-N
MW614.73 g/mol
LogP4.04
Rot. Bonds9

About 3-[4-amino-1-[[5-methyl-4-[1-(3-piperidin-1-ylpropyl)piperidin-4-yl]oxypyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol

3-[4-amino-1-[[5-methyl-4-[1-(3-piperidin-1-ylpropyl)piperidin-4-yl]oxypyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (PubChem CID 90345023) has the molecular formula C32H39FN10O2 and a molecular weight of 614.73 g/mol. Its IUPAC name is 3-[4-amino-1-[[5-methyl-4-[1-(3-piperidin-1-ylpropyl)piperidin-4-yl]oxypyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol.

Molecular Properties

Compound Name3-[4-amino-1-[[5-methyl-4-[1-(3-piperidin-1-ylpropyl)piperidin-4-yl]oxypyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
PubChem CID90345023
Molecular FormulaC32H39FN10O2
Molecular Weight614.73 g/mol
Exact Mass614.32
IUPAC Name3-[4-amino-1-[[5-methyl-4-[1-(3-piperidin-1-ylpropyl)piperidin-4-yl]oxypyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
SMILESCc1ccn2nc(Cn3nc(-c4cc(O)cc(F)c4)c4c(N)ncnc43)nc(OC3CCN(CCCN4CCCCC4)CC3)c12
InChIInChI=1S/C32H39FN10O2/c1-21-6-15-42-29(21)32(45-25-7-13-41(14-8-25)12-5-11-40-9-3-2-4-10-40)37-26(38-42)19-43-31-27(30(34)35-20-36-31)28(39-43)22-16-23(33)18-24(44)17-22/h6,15-18,20,25,44H,2-5,7-14,19H2,1H3,(H2,34,35,36)
InChIKeyHAYGIUNWRKAUBP-UHFFFAOYSA-N
XLogP4.04
TPSA135.75 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.73
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 3-[4-amino-1-[[5-methyl-4-[1-(3-piperidin-1-ylpropyl)piperidin-4-yl]oxypyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol 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-[4-amino-1-[[5-methyl-4-[1-(3-piperidin-1-ylpropyl)piperidin-4-yl]oxypyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The IUPAC name of 3-[4-amino-1-[[5-methyl-4-[1-(3-piperidin-1-ylpropyl)piperidin-4-yl]oxypyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (CID 90345023) is 3-[4-amino-1-[[5-methyl-4-[1-(3-piperidin-1-ylpropyl)piperidin-4-yl]oxypyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol.
What is the SMILES notation for 3-[4-amino-1-[[5-methyl-4-[1-(3-piperidin-1-ylpropyl)piperidin-4-yl]oxypyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The canonical SMILES for 3-[4-amino-1-[[5-methyl-4-[1-(3-piperidin-1-ylpropyl)piperidin-4-yl]oxypyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol is Cc1ccn2nc(Cn3nc(-c4cc(O)cc(F)c4)c4c(N)ncnc43)nc(OC3CCN(CCCN4CCCCC4)CC3)c12.
What is the InChIKey of 3-[4-amino-1-[[5-methyl-4-[1-(3-piperidin-1-ylpropyl)piperidin-4-yl]oxypyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The InChIKey is HAYGIUNWRKAUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39FN10O2/c1-21-6-15-42-29(21)32(45-25-7-13-41(14-8-25)12-5-11-40-9-3-2-4-10-40)37-26(38-42)19-43-31-27(30(34)35-20-36-31)28(39-43)22-16-23(33)18-24(44)17-22/h6,15-18,20,25,44H,2-5,7-14,19H2,1H3,(H2,34,35,36).
What are the key properties of 3-[4-amino-1-[[5-methyl-4-[1-(3-piperidin-1-ylpropyl)piperidin-4-yl]oxypyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
3-[4-amino-1-[[5-methyl-4-[1-(3-piperidin-1-ylpropyl)piperidin-4-yl]oxypyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol has a molecular weight of 614.73 g/mol, XLogP of 4.04, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-1-[[5-methyl-4-[1-(3-piperidin-1-ylpropyl)piperidin-4-yl]oxypyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol is sourced from PubChem (CID 90345023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).