3-[4-amino-1-[[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol

C25H25FN10O — CID 90345012

IUPAC3-[4-amino-1-[[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-5-methylpyrrolo[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(N3CC4CCC3CN4)c12
InChIInChI=1S/C25H25FN10O/c1-13-4-5-35-22(13)25(34-10-16-2-3-17(34)9-28-16)31-19(32-35)11-36-24-20(23(27)29-12-30-24)21(33-36)14-6-15(26)8-18(37)7-14/h4-8,12,16-17,28,37H,2-3,9-11H2,1H3,(H2,27,29,30)
InChIKeyQUONNNUWFCARHH-UHFFFAOYSA-N
MW500.54 g/mol
LogP2.26
Rot. Bonds4

About 3-[4-amino-1-[[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol

3-[4-amino-1-[[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (PubChem CID 90345012) has the molecular formula C25H25FN10O and a molecular weight of 500.54 g/mol. Its IUPAC name is 3-[4-amino-1-[[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-5-methylpyrrolo[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-[[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
PubChem CID90345012
Molecular FormulaC25H25FN10O
Molecular Weight500.54 g/mol
Exact Mass500.22
IUPAC Name3-[4-amino-1-[[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-5-methylpyrrolo[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(N3CC4CCC3CN4)c12
InChIInChI=1S/C25H25FN10O/c1-13-4-5-35-22(13)25(34-10-16-2-3-17(34)9-28-16)31-19(32-35)11-36-24-20(23(27)29-12-30-24)21(33-36)14-6-15(26)8-18(37)7-14/h4-8,12,16-17,28,37H,2-3,9-11H2,1H3,(H2,27,29,30)
InChIKeyQUONNNUWFCARHH-UHFFFAOYSA-N
XLogP2.26
TPSA135.31 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.54
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 3-[4-amino-1-[[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-1-[[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-5-methylpyrrolo[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-[[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (CID 90345012) is 3-[4-amino-1-[[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-5-methylpyrrolo[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-[[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-5-methylpyrrolo[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-[[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-5-methylpyrrolo[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(N3CC4CCC3CN4)c12.
What is the InChIKey of 3-[4-amino-1-[[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The InChIKey is QUONNNUWFCARHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN10O/c1-13-4-5-35-22(13)25(34-10-16-2-3-17(34)9-28-16)31-19(32-35)11-36-24-20(23(27)29-12-30-24)21(33-36)14-6-15(26)8-18(37)7-14/h4-8,12,16-17,28,37H,2-3,9-11H2,1H3,(H2,27,29,30).
What are the key properties of 3-[4-amino-1-[[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
3-[4-amino-1-[[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol has a molecular weight of 500.54 g/mol, XLogP of 2.26, 4 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-1-[[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol is sourced from PubChem (CID 90345012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).