2-[(2S)-1-(5-acetyl-2-aminopyrimidin-4-yl)-3,3-dimethylazetidin-2-yl]-5-ethynyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one

C25H23N7O2 — CID 144558192

About 2-[(2S)-1-(5-acetyl-2-aminopyrimidin-4-yl)-3,3-dimethylazetidin-2-yl]-5-ethynyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one

2-[(2S)-1-(5-acetyl-2-aminopyrimidin-4-yl)-3,3-dimethylazetidin-2-yl]-5-ethynyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 144558192) has the molecular formula C25H23N7O2 and a molecular weight of 453.51 g/mol. Its IUPAC name is 2-[(2S)-1-(5-acetyl-2-aminopyrimidin-4-yl)-3,3-dimethylazetidin-2-yl]-5-ethynyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

• Compound Name: 2-[(2S)-1-(5-acetyl-2-aminopyrimidin-4-yl)-3,3-dimethylazetidin-2-yl]-5-ethynyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
• PubChem CID: 144558192
• Molecular Formula: C25H23N7O2
• Molecular Weight: 453.51 g/mol
• Exact Mass: 453.19
• IUPAC Name: 2-[(2S)-1-(5-acetyl-2-aminopyrimidin-4-yl)-3,3-dimethylazetidin-2-yl]-5-ethynyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
• SMILES: C#Cc1ccn2nc([C@H]3N(c4nc(N)ncc4C(C)=O)CC3(C)C)n(-c3ccccc3)c(=O)c12
• InChI: InChI=1S/C25H23N7O2/c1-5-16-11-12-31-19(16)23(34)32(17-9-7-6-8-10-17)22(29-31)20-25(3,4)14-30(20)21-18(15(2)33)13-27-24(26)28-21/h1,6-13,20H,14H2,2-4H3,(H2,26,27,28)/t20-/m1/s1
• InChIKey: KAETWRLDHBPYBS-HXUWFJFHSA-N
• XLogP: 2.63
• TPSA: 111.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.51
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(5-acetyl-2-aminopyrimidin-4-yl)-3,3-dimethylazetidin-2-yl]-5-ethynyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?

The IUPAC name of 2-[(2S)-1-(5-acetyl-2-aminopyrimidin-4-yl)-3,3-dimethylazetidin-2-yl]-5-ethynyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one (CID 144558192) is 2-[(2S)-1-(5-acetyl-2-aminopyrimidin-4-yl)-3,3-dimethylazetidin-2-yl]-5-ethynyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one.

What is the SMILES notation for 2-[(2S)-1-(5-acetyl-2-aminopyrimidin-4-yl)-3,3-dimethylazetidin-2-yl]-5-ethynyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?

The canonical SMILES for 2-[(2S)-1-(5-acetyl-2-aminopyrimidin-4-yl)-3,3-dimethylazetidin-2-yl]-5-ethynyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one is C#Cc1ccn2nc([C@H]3N(c4nc(N)ncc4C(C)=O)CC3(C)C)n(-c3ccccc3)c(=O)c12.

What is the InChIKey of 2-[(2S)-1-(5-acetyl-2-aminopyrimidin-4-yl)-3,3-dimethylazetidin-2-yl]-5-ethynyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?

The InChIKey is KAETWRLDHBPYBS-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H23N7O2/c1-5-16-11-12-31-19(16)23(34)32(17-9-7-6-8-10-17)22(29-31)20-25(3,4)14-30(20)21-18(15(2)33)13-27-24(26)28-21/h1,6-13,20H,14H2,2-4H3,(H2,26,27,28)/t20-/m1/s1.

What are the key properties of 2-[(2S)-1-(5-acetyl-2-aminopyrimidin-4-yl)-3,3-dimethylazetidin-2-yl]-5-ethynyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?

2-[(2S)-1-(5-acetyl-2-aminopyrimidin-4-yl)-3,3-dimethylazetidin-2-yl]-5-ethynyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 453.51 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-1-(5-acetyl-2-aminopyrimidin-4-yl)-3,3-dimethylazetidin-2-yl]-5-ethynyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 144558192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).