2-[(3S)-1-(5-acetyl-2-aminopyrimidin-4-yl)-3-methylazetidin-2-yl]-3-phenyl-5-(1H-pyrazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane

C25H27N9O2S2 — CID 158834221

About 2-[(3S)-1-(5-acetyl-2-aminopyrimidin-4-yl)-3-methylazetidin-2-yl]-3-phenyl-5-(1H-pyrazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane

2-[(3S)-1-(5-acetyl-2-aminopyrimidin-4-yl)-3-methylazetidin-2-yl]-3-phenyl-5-(1H-pyrazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane (PubChem CID 158834221) has the molecular formula C25H27N9O2S2 and a molecular weight of 549.69 g/mol. Its IUPAC name is 2-[(3S)-1-(5-acetyl-2-aminopyrimidin-4-yl)-3-methylazetidin-2-yl]-3-phenyl-5-(1H-pyrazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane.

Molecular Properties

• Compound Name: 2-[(3S)-1-(5-acetyl-2-aminopyrimidin-4-yl)-3-methylazetidin-2-yl]-3-phenyl-5-(1H-pyrazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane
• PubChem CID: 158834221
• Molecular Formula: C25H27N9O2S2
• Molecular Weight: 549.69 g/mol
• Exact Mass: 549.17
• IUPAC Name: 2-[(3S)-1-(5-acetyl-2-aminopyrimidin-4-yl)-3-methylazetidin-2-yl]-3-phenyl-5-(1H-pyrazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane
• SMILES: CC(=O)c1cnc(N)nc1N1C[C@H](C)C1c1nn2ccc(-c3ccn[nH]3)c2c(=O)n1-c1ccccc1.S.S
• InChI: InChI=1S/C25H23N9O2.2H2S/c1-14-13-32(22-18(15(2)35)12-27-25(26)29-22)20(14)23-31-33-11-9-17(19-8-10-28-30-19)21(33)24(36)34(23)16-6-4-3-5-7-16;;/h3-12,14,20H,13H2,1-2H3,(H,28,30)(H2,26,27,29);2*1H2/t14-,20?;;/m0../s1
• InChIKey: IXKRVQNNVVSEPL-WRBKKYEMSA-N
• XLogP: 2.87
• TPSA: 140.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.69
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-(5-acetyl-2-aminopyrimidin-4-yl)-3-methylazetidin-2-yl]-3-phenyl-5-(1H-pyrazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane?

The IUPAC name of 2-[(3S)-1-(5-acetyl-2-aminopyrimidin-4-yl)-3-methylazetidin-2-yl]-3-phenyl-5-(1H-pyrazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane (CID 158834221) is 2-[(3S)-1-(5-acetyl-2-aminopyrimidin-4-yl)-3-methylazetidin-2-yl]-3-phenyl-5-(1H-pyrazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane.

What is the SMILES notation for 2-[(3S)-1-(5-acetyl-2-aminopyrimidin-4-yl)-3-methylazetidin-2-yl]-3-phenyl-5-(1H-pyrazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane?

The canonical SMILES for 2-[(3S)-1-(5-acetyl-2-aminopyrimidin-4-yl)-3-methylazetidin-2-yl]-3-phenyl-5-(1H-pyrazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane is CC(=O)c1cnc(N)nc1N1C[C@H](C)C1c1nn2ccc(-c3ccn[nH]3)c2c(=O)n1-c1ccccc1.S.S.

What is the InChIKey of 2-[(3S)-1-(5-acetyl-2-aminopyrimidin-4-yl)-3-methylazetidin-2-yl]-3-phenyl-5-(1H-pyrazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane?

The InChIKey is IXKRVQNNVVSEPL-WRBKKYEMSA-N. The full InChI is InChI=1S/C25H23N9O2.2H2S/c1-14-13-32(22-18(15(2)35)12-27-25(26)29-22)20(14)23-31-33-11-9-17(19-8-10-28-30-19)21(33)24(36)34(23)16-6-4-3-5-7-16;;/h3-12,14,20H,13H2,1-2H3,(H,28,30)(H2,26,27,29);2*1H2/t14-,20?;;/m0../s1.

What are the key properties of 2-[(3S)-1-(5-acetyl-2-aminopyrimidin-4-yl)-3-methylazetidin-2-yl]-3-phenyl-5-(1H-pyrazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane?

2-[(3S)-1-(5-acetyl-2-aminopyrimidin-4-yl)-3-methylazetidin-2-yl]-3-phenyl-5-(1H-pyrazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane has a molecular weight of 549.69 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-1-(5-acetyl-2-aminopyrimidin-4-yl)-3-methylazetidin-2-yl]-3-phenyl-5-(1H-pyrazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane is sourced from PubChem (CID 158834221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).