3-[4-amino-1-[[5-methyl-4-(2-pyrrolidin-1-ylethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol

C25H27FN10O — CID 90344933

IUPAC3-[4-amino-1-[[5-methyl-4-(2-pyrrolidin-1-ylethylamino)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(NCCN3CCCC3)c12
InChIInChI=1S/C25H27FN10O/c1-15-4-8-35-22(15)24(28-5-9-34-6-2-3-7-34)31-19(32-35)13-36-25-20(23(27)29-14-30-25)21(33-36)16-10-17(26)12-18(37)11-16/h4,8,10-12,14,37H,2-3,5-7,9,13H2,1H3,(H2,27,29,30)(H,28,31,32)
InChIKeyQSKJRMZHFAIAEG-UHFFFAOYSA-N
MW502.56 g/mol
LogP2.83
Rot. Bonds7

About 3-[4-amino-1-[[5-methyl-4-(2-pyrrolidin-1-ylethylamino)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-(2-pyrrolidin-1-ylethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (PubChem CID 90344933) has the molecular formula C25H27FN10O and a molecular weight of 502.56 g/mol. Its IUPAC name is 3-[4-amino-1-[[5-methyl-4-(2-pyrrolidin-1-ylethylamino)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-(2-pyrrolidin-1-ylethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
PubChem CID90344933
Molecular FormulaC25H27FN10O
Molecular Weight502.56 g/mol
Exact Mass502.24
IUPAC Name3-[4-amino-1-[[5-methyl-4-(2-pyrrolidin-1-ylethylamino)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(NCCN3CCCC3)c12
InChIInChI=1S/C25H27FN10O/c1-15-4-8-35-22(15)24(28-5-9-34-6-2-3-7-34)31-19(32-35)13-36-25-20(23(27)29-14-30-25)21(33-36)16-10-17(26)12-18(37)11-16/h4,8,10-12,14,37H,2-3,5-7,9,13H2,1H3,(H2,27,29,30)(H,28,31,32)
InChIKeyQSKJRMZHFAIAEG-UHFFFAOYSA-N
XLogP2.83
TPSA135.31 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.56
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 3-[4-amino-1-[[5-methyl-4-(2-pyrrolidin-1-ylethylamino)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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Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-1-[[5-methyl-4-(2-pyrrolidin-1-ylethylamino)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-(2-pyrrolidin-1-ylethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (CID 90344933) is 3-[4-amino-1-[[5-methyl-4-(2-pyrrolidin-1-ylethylamino)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-(2-pyrrolidin-1-ylethylamino)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-(2-pyrrolidin-1-ylethylamino)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(NCCN3CCCC3)c12.
What is the InChIKey of 3-[4-amino-1-[[5-methyl-4-(2-pyrrolidin-1-ylethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The InChIKey is QSKJRMZHFAIAEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN10O/c1-15-4-8-35-22(15)24(28-5-9-34-6-2-3-7-34)31-19(32-35)13-36-25-20(23(27)29-14-30-25)21(33-36)16-10-17(26)12-18(37)11-16/h4,8,10-12,14,37H,2-3,5-7,9,13H2,1H3,(H2,27,29,30)(H,28,31,32).
What are the key properties of 3-[4-amino-1-[[5-methyl-4-(2-pyrrolidin-1-ylethylamino)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-(2-pyrrolidin-1-ylethylamino)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 502.56 g/mol, XLogP of 2.83, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-1-[[5-methyl-4-(2-pyrrolidin-1-ylethylamino)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 90344933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).