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

C23H22FN9O3S — CID 154165874

IUPAC3-[4-amino-1-[[4-(1,1-dioxo-1,4-thiazinan-4-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(N3CCS(=O)(=O)CC3)c12
InChIInChI=1S/C23H22FN9O3S/c1-13-2-3-32-20(13)23(31-4-6-37(35,36)7-5-31)28-17(29-32)11-33-22-18(21(25)26-12-27-22)19(30-33)14-8-15(24)10-16(34)9-14/h2-3,8-10,12,34H,4-7,11H2,1H3,(H2,25,26,27)
InChIKeyGSSLPLJEMOWKRV-UHFFFAOYSA-N
MW523.55 g/mol
LogP1.55
Rot. Bonds4

About 3-[4-amino-1-[[4-(1,1-dioxo-1,4-thiazinan-4-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-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (PubChem CID 154165874) has the molecular formula C23H22FN9O3S and a molecular weight of 523.55 g/mol. Its IUPAC name is 3-[4-amino-1-[[4-(1,1-dioxo-1,4-thiazinan-4-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-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
PubChem CID154165874
Molecular FormulaC23H22FN9O3S
Molecular Weight523.55 g/mol
Exact Mass523.16
IUPAC Name3-[4-amino-1-[[4-(1,1-dioxo-1,4-thiazinan-4-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(N3CCS(=O)(=O)CC3)c12
InChIInChI=1S/C23H22FN9O3S/c1-13-2-3-32-20(13)23(31-4-6-37(35,36)7-5-31)28-17(29-32)11-33-22-18(21(25)26-12-27-22)19(30-33)14-8-15(24)10-16(34)9-14/h2-3,8-10,12,34H,4-7,11H2,1H3,(H2,25,26,27)
InChIKeyGSSLPLJEMOWKRV-UHFFFAOYSA-N
XLogP1.55
TPSA157.42 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.55
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 3-[4-amino-1-[[4-(1,1-dioxo-1,4-thiazinan-4-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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Related Compounds

3-(10-Morpholin-4-yl-1,6,11,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-12-yl)phenol
CID 56834968
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-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
CID 118032879
(1R)-1-(2-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
CID 118032880
(1R)-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
CID 118032883
(1S)-1-[2-[4-[6-(1,3-dimethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol
CID 118032906
(1S)-1-[2-[4-[6-(1-ethylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-1-(4-fluorophenyl)ethanol
CID 118032909
US10544143, Example 573
CID 138686751
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
3-[4-Amino-1-[(2-pyrrolidin-1-ylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 45279051
3-[4-Amino-1-[[8-methyl-2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 45279138
3-[4-Amino-1-[(2-ethylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 58514974

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-1-[[4-(1,1-dioxo-1,4-thiazinan-4-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-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (CID 154165874) is 3-[4-amino-1-[[4-(1,1-dioxo-1,4-thiazinan-4-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-(1,1-dioxo-1,4-thiazinan-4-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-(1,1-dioxo-1,4-thiazinan-4-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(N3CCS(=O)(=O)CC3)c12.
What is the InChIKey of 3-[4-amino-1-[[4-(1,1-dioxo-1,4-thiazinan-4-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 GSSLPLJEMOWKRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN9O3S/c1-13-2-3-32-20(13)23(31-4-6-37(35,36)7-5-31)28-17(29-32)11-33-22-18(21(25)26-12-27-22)19(30-33)14-8-15(24)10-16(34)9-14/h2-3,8-10,12,34H,4-7,11H2,1H3,(H2,25,26,27).
What are the key properties of 3-[4-amino-1-[[4-(1,1-dioxo-1,4-thiazinan-4-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-(1,1-dioxo-1,4-thiazinan-4-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 523.55 g/mol, XLogP of 1.55, 4 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-1-[[4-(1,1-dioxo-1,4-thiazinan-4-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 154165874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).