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

C26H27FN10O3S — CID 144683786

IUPAC3-[4-amino-1-[[5-methyl-4-[(1R,4S)-5-methylsulfonyl-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrrolo[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(N3C[C@@H]4CC[C@@H]3CN4S(C)(=O)=O)c12
InChIInChI=1S/C26H27FN10O3S/c1-14-5-6-35-23(14)26(34-10-18-4-3-17(34)11-37(18)41(2,39)40)31-20(32-35)12-36-25-21(24(28)29-13-30-25)22(33-36)15-7-16(27)9-19(38)8-15/h5-9,13,17-18,38H,3-4,10-12H2,1-2H3,(H2,28,29,30)/t17-,18+/m1/s1
InChIKeyGAGOEMFENUJLTP-MSOLQXFVSA-N
MW578.63 g/mol
LogP1.93
Rot. Bonds5

About 3-[4-amino-1-[[5-methyl-4-[(1R,4S)-5-methylsulfonyl-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrrolo[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-[(1R,4S)-5-methylsulfonyl-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (PubChem CID 144683786) has the molecular formula C26H27FN10O3S and a molecular weight of 578.63 g/mol. Its IUPAC name is 3-[4-amino-1-[[5-methyl-4-[(1R,4S)-5-methylsulfonyl-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrrolo[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-[(1R,4S)-5-methylsulfonyl-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
PubChem CID144683786
Molecular FormulaC26H27FN10O3S
Molecular Weight578.63 g/mol
Exact Mass578.20
IUPAC Name3-[4-amino-1-[[5-methyl-4-[(1R,4S)-5-methylsulfonyl-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrrolo[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(N3C[C@@H]4CC[C@@H]3CN4S(C)(=O)=O)c12
InChIInChI=1S/C26H27FN10O3S/c1-14-5-6-35-23(14)26(34-10-18-4-3-17(34)11-37(18)41(2,39)40)31-20(32-35)12-36-25-21(24(28)29-13-30-25)22(33-36)15-7-16(27)9-19(38)8-15/h5-9,13,17-18,38H,3-4,10-12H2,1-2H3,(H2,28,29,30)/t17-,18+/m1/s1
InChIKeyGAGOEMFENUJLTP-MSOLQXFVSA-N
XLogP1.93
TPSA160.66 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.63
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 3-[4-amino-1-[[5-methyl-4-[(1R,4S)-5-methylsulfonyl-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrrolo[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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Related Compounds

5-(7-(4-((1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl)-2-fluorophenol
CID 46879449
3-[7-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-fluorophenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenol
CID 46880102
5-[7-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]-2-fluorophenol
CID 46880104
3-[7-[2-fluoro-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenol
CID 46880138
2-fluoro-5-(7-(4-((1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl)phenol
CID 46880217
(R)-3-(2-(pyridin-4-yl)-7-(4-(quinuclidin-3-ylamino)phenyl)pyrazolo[1,5-a]pyrimidin-3-yl)phenol
CID 46880074
5-(7-(8-Ethyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl)-2-fluorophenol
CID 44226657
6-[2-[1-[4-Amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]indolizin-3-yl]-2-(2-morpholin-4-ylethyl)pyridazin-3-one
CID 118572891
(1S)-1-(4-fluorophenyl)-1-[2-[(2R)-2-methyl-4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
CID 118032911
5-(4-amino-1-((5-methyl-2-phenyl-2H-1,2,3-triazol-4-yl)methyl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenol
CID 24905307
(S)-3-(2-(pyridin-4-yl)-7-(4-(quinuclidin-3-ylamino)phenyl)pyrazolo[1,5-a]pyrimidin-3-yl)phenol
CID 46880015
3-[4-Amino-1-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 45279051

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-1-[[5-methyl-4-[(1R,4S)-5-methylsulfonyl-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrrolo[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-[(1R,4S)-5-methylsulfonyl-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (CID 144683786) is 3-[4-amino-1-[[5-methyl-4-[(1R,4S)-5-methylsulfonyl-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrrolo[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-[(1R,4S)-5-methylsulfonyl-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrrolo[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-[(1R,4S)-5-methylsulfonyl-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrrolo[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(N3C[C@@H]4CC[C@@H]3CN4S(C)(=O)=O)c12.
What is the InChIKey of 3-[4-amino-1-[[5-methyl-4-[(1R,4S)-5-methylsulfonyl-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The InChIKey is GAGOEMFENUJLTP-MSOLQXFVSA-N. The full InChI is InChI=1S/C26H27FN10O3S/c1-14-5-6-35-23(14)26(34-10-18-4-3-17(34)11-37(18)41(2,39)40)31-20(32-35)12-36-25-21(24(28)29-13-30-25)22(33-36)15-7-16(27)9-19(38)8-15/h5-9,13,17-18,38H,3-4,10-12H2,1-2H3,(H2,28,29,30)/t17-,18+/m1/s1.
What are the key properties of 3-[4-amino-1-[[5-methyl-4-[(1R,4S)-5-methylsulfonyl-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrrolo[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-[(1R,4S)-5-methylsulfonyl-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol has a molecular weight of 578.63 g/mol, XLogP of 1.93, 5 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-[(1R,4S)-5-methylsulfonyl-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol is sourced from PubChem (CID 144683786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).