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

C23H22FN9OS — CID 90344825

About 3-[4-amino-1-[(5-methyl-4-thiomorpholin-4-ylpyrrolo[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-thiomorpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (PubChem CID 90344825) has the molecular formula C23H22FN9OS and a molecular weight of 491.56 g/mol. Its IUPAC name is 3-[4-amino-1-[(5-methyl-4-thiomorpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol.

Molecular Properties

• Compound Name: 3-[4-amino-1-[(5-methyl-4-thiomorpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
• PubChem CID: 90344825
• Molecular Formula: C23H22FN9OS
• Molecular Weight: 491.56 g/mol
• Exact Mass: 491.17
• IUPAC Name: 3-[4-amino-1-[(5-methyl-4-thiomorpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
• SMILES: Cc1ccn2nc(Cn3nc(-c4cc(O)cc(F)c4)c4c(N)ncnc43)nc(N3CCSCC3)c12
• InChI: InChI=1S/C23H22FN9OS/c1-13-2-3-32-20(13)23(31-4-6-35-7-5-31)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)
• InChIKey: HKKZEXAQHZQVFO-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 123.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.56
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-1-[(5-methyl-4-thiomorpholin-4-ylpyrrolo[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-thiomorpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (CID 90344825) is 3-[4-amino-1-[(5-methyl-4-thiomorpholin-4-ylpyrrolo[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-thiomorpholin-4-ylpyrrolo[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-thiomorpholin-4-ylpyrrolo[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(N3CCSCC3)c12.

What is the InChIKey of 3-[4-amino-1-[(5-methyl-4-thiomorpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?

The InChIKey is HKKZEXAQHZQVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN9OS/c1-13-2-3-32-20(13)23(31-4-6-35-7-5-31)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-[(5-methyl-4-thiomorpholin-4-ylpyrrolo[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-thiomorpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol has a molecular weight of 491.56 g/mol, XLogP of 2.87, 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-[(5-methyl-4-thiomorpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol is sourced from PubChem (CID 90344825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).