3-[4-amino-1-[[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol

C25H26FN9O2 — CID 78324390

IUPAC3-[4-amino-1-[[4-[(2S,6R)-2,6-dimethylmorpholin-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(N3C[C@@H](C)O[C@@H](C)C3)c12
InChIInChI=1S/C25H26FN9O2/c1-13-4-5-34-22(13)25(33-9-14(2)37-15(3)10-33)30-19(31-34)11-35-24-20(23(27)28-12-29-24)21(32-35)16-6-17(26)8-18(36)7-16/h4-8,12,14-15,36H,9-11H2,1-3H3,(H2,27,28,29)/t14-,15+
InChIKeyUADXRNRDIZZLKI-GASCZTMLSA-N
MW503.54 g/mol
LogP2.93
Rot. Bonds4

About 3-[4-amino-1-[[4-[(2S,6R)-2,6-dimethylmorpholin-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-[(2S,6R)-2,6-dimethylmorpholin-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 78324390) has the molecular formula C25H26FN9O2 and a molecular weight of 503.54 g/mol. Its IUPAC name is 3-[4-amino-1-[[4-[(2S,6R)-2,6-dimethylmorpholin-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-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
PubChem CID78324390
Molecular FormulaC25H26FN9O2
Molecular Weight503.54 g/mol
Exact Mass503.22
IUPAC Name3-[4-amino-1-[[4-[(2S,6R)-2,6-dimethylmorpholin-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(N3C[C@@H](C)O[C@@H](C)C3)c12
InChIInChI=1S/C25H26FN9O2/c1-13-4-5-34-22(13)25(33-9-14(2)37-15(3)10-33)30-19(31-34)11-35-24-20(23(27)28-12-29-24)21(32-35)16-6-17(26)8-18(36)7-16/h4-8,12,14-15,36H,9-11H2,1-3H3,(H2,27,28,29)/t14-,15+
InChIKeyUADXRNRDIZZLKI-GASCZTMLSA-N
XLogP2.93
TPSA132.51 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.54
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 3-[4-amino-1-[[4-[(2S,6R)-2,6-dimethylmorpholin-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

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CID 46880102
CID 46880102
CID 46880104
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CID 46880136
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CID 46880217
CID 46205037
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CID 118708239
CID 118708239

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-1-[[4-[(2S,6R)-2,6-dimethylmorpholin-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-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (CID 78324390) is 3-[4-amino-1-[[4-[(2S,6R)-2,6-dimethylmorpholin-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-[(2S,6R)-2,6-dimethylmorpholin-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-[(2S,6R)-2,6-dimethylmorpholin-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(N3C[C@@H](C)O[C@@H](C)C3)c12.
What is the InChIKey of 3-[4-amino-1-[[4-[(2S,6R)-2,6-dimethylmorpholin-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 UADXRNRDIZZLKI-GASCZTMLSA-N. The full InChI is InChI=1S/C25H26FN9O2/c1-13-4-5-34-22(13)25(33-9-14(2)37-15(3)10-33)30-19(31-34)11-35-24-20(23(27)28-12-29-24)21(32-35)16-6-17(26)8-18(36)7-16/h4-8,12,14-15,36H,9-11H2,1-3H3,(H2,27,28,29)/t14-,15+.
What are the key properties of 3-[4-amino-1-[[4-[(2S,6R)-2,6-dimethylmorpholin-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-[(2S,6R)-2,6-dimethylmorpholin-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 503.54 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-1-[[4-[(2S,6R)-2,6-dimethylmorpholin-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 78324390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).