2-[[butyl-(5-methylsulfinyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]-5-chloro-3-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one

C23H23ClN8O2S — CID 123335530

About 2-[[butyl-(5-methylsulfinyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]-5-chloro-3-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one

2-[[butyl-(5-methylsulfinyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]-5-chloro-3-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 123335530) has the molecular formula C23H23ClN8O2S and a molecular weight of 511.01 g/mol. Its IUPAC name is 2-[[butyl-(5-methylsulfinyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]-5-chloro-3-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

• Compound Name: 2-[[butyl-(5-methylsulfinyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]-5-chloro-3-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
• PubChem CID: 123335530
• Molecular Formula: C23H23ClN8O2S
• Molecular Weight: 511.01 g/mol
• Exact Mass: 510.14
• IUPAC Name: 2-[[butyl-(5-methylsulfinyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]-5-chloro-3-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
• SMILES: CCCCN(Cc1nn2ccc(Cl)c2c(=O)n1-c1ccccn1)c1ncnc2[nH]cc(S(C)=O)c12
• InChI: InChI=1S/C23H23ClN8O2S/c1-3-4-10-30(22-19-16(35(2)34)12-26-21(19)27-14-28-22)13-18-29-31-11-8-15(24)20(31)23(33)32(18)17-7-5-6-9-25-17/h5-9,11-12,14H,3-4,10,13H2,1-2H3,(H,26,27,28)
• InChIKey: TXVNJAWKDCCFGZ-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 114.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.01
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[butyl-(5-methylsulfinyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]-5-chloro-3-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?

The IUPAC name of 2-[[butyl-(5-methylsulfinyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]-5-chloro-3-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one (CID 123335530) is 2-[[butyl-(5-methylsulfinyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]-5-chloro-3-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one.

What is the SMILES notation for 2-[[butyl-(5-methylsulfinyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]-5-chloro-3-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?

The canonical SMILES for 2-[[butyl-(5-methylsulfinyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]-5-chloro-3-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one is CCCCN(Cc1nn2ccc(Cl)c2c(=O)n1-c1ccccn1)c1ncnc2[nH]cc(S(C)=O)c12.

What is the InChIKey of 2-[[butyl-(5-methylsulfinyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]-5-chloro-3-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?

The InChIKey is TXVNJAWKDCCFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN8O2S/c1-3-4-10-30(22-19-16(35(2)34)12-26-21(19)27-14-28-22)13-18-29-31-11-8-15(24)20(31)23(33)32(18)17-7-5-6-9-25-17/h5-9,11-12,14H,3-4,10,13H2,1-2H3,(H,26,27,28).

What are the key properties of 2-[[butyl-(5-methylsulfinyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]-5-chloro-3-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?

2-[[butyl-(5-methylsulfinyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]-5-chloro-3-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 511.01 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[butyl-(5-methylsulfinyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]-5-chloro-3-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 123335530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).