3-[4-amino-1-[(1R)-1-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol

C26H29FN10O — CID 90345099

IUPAC3-[4-amino-1-[(1R)-1-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
SMILESCc1ccn2nc([C@@H](C)n3nc(-c4cc(O)cc(F)c4)c4c(N)ncnc43)nc(N3C[C@@H](C)N[C@@H](C)C3)c12
InChIInChI=1S/C26H29FN10O/c1-13-5-6-36-22(13)26(35-10-14(2)31-15(3)11-35)32-24(34-36)16(4)37-25-20(23(28)29-12-30-25)21(33-37)17-7-18(27)9-19(38)8-17/h5-9,12,14-16,31,38H,10-11H2,1-4H3,(H2,28,29,30)/t14-,15+,16-/m1/s1
InChIKeyQHVOTHHWRMIFKP-OWCLPIDISA-N
MW516.59 g/mol
LogP3.07
Rot. Bonds4

About 3-[4-amino-1-[(1R)-1-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol

3-[4-amino-1-[(1R)-1-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (PubChem CID 90345099) has the molecular formula C26H29FN10O and a molecular weight of 516.59 g/mol. Its IUPAC name is 3-[4-amino-1-[(1R)-1-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol.

Molecular Properties

Compound Name3-[4-amino-1-[(1R)-1-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
PubChem CID90345099
Molecular FormulaC26H29FN10O
Molecular Weight516.59 g/mol
Exact Mass516.25
IUPAC Name3-[4-amino-1-[(1R)-1-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
SMILESCc1ccn2nc([C@@H](C)n3nc(-c4cc(O)cc(F)c4)c4c(N)ncnc43)nc(N3C[C@@H](C)N[C@@H](C)C3)c12
InChIInChI=1S/C26H29FN10O/c1-13-5-6-36-22(13)26(35-10-14(2)31-15(3)11-35)32-24(34-36)16(4)37-25-20(23(28)29-12-30-25)21(33-37)17-7-18(27)9-19(38)8-17/h5-9,12,14-16,31,38H,10-11H2,1-4H3,(H2,28,29,30)/t14-,15+,16-/m1/s1
InChIKeyQHVOTHHWRMIFKP-OWCLPIDISA-N
XLogP3.07
TPSA135.31 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.59
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 3-[4-amino-1-[(1R)-1-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol with MolForge

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Related Compounds

Torkinib
CID 135565635
3-((5-((4-aminopiperidin-1-yl)methyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl)amino)-5-(2-isopropyl-2H-tetrazol-5-yl)phenol
CID 118009188
3-(3-Hydroxyphenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 44226447
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
1-((1S,4S)-5-(4-(3-(4-fluoro-3-hydroxyphenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl)phenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethanone
CID 46879450
7-(4-((1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-fluorophenyl)-3-(3-methoxyphenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 46879452
3-(7-(4-((1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl)phenol
CID 46880075
3-(7-(4-((1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-methylphenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl)phenol
CID 46880076
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-(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 46880136
3-[7-[2-methyl-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 46880137

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-1-[(1R)-1-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The IUPAC name of 3-[4-amino-1-[(1R)-1-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (CID 90345099) is 3-[4-amino-1-[(1R)-1-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol.
What is the SMILES notation for 3-[4-amino-1-[(1R)-1-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The canonical SMILES for 3-[4-amino-1-[(1R)-1-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol is Cc1ccn2nc([C@@H](C)n3nc(-c4cc(O)cc(F)c4)c4c(N)ncnc43)nc(N3C[C@@H](C)N[C@@H](C)C3)c12.
What is the InChIKey of 3-[4-amino-1-[(1R)-1-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The InChIKey is QHVOTHHWRMIFKP-OWCLPIDISA-N. The full InChI is InChI=1S/C26H29FN10O/c1-13-5-6-36-22(13)26(35-10-14(2)31-15(3)11-35)32-24(34-36)16(4)37-25-20(23(28)29-12-30-25)21(33-37)17-7-18(27)9-19(38)8-17/h5-9,12,14-16,31,38H,10-11H2,1-4H3,(H2,28,29,30)/t14-,15+,16-/m1/s1.
What are the key properties of 3-[4-amino-1-[(1R)-1-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
3-[4-amino-1-[(1R)-1-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol has a molecular weight of 516.59 g/mol, XLogP of 3.07, 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-[(1R)-1-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol is sourced from PubChem (CID 90345099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).