2-amino-4-methyl-6-[(3S)-3-methyl-2-[4-oxo-3-phenyl-5-(1H-pyrazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]azetidin-1-yl]pyrimidine-5-carbonitrile;sulfane

C25H26N10OS2 — CID 158860050

About 2-amino-4-methyl-6-[(3S)-3-methyl-2-[4-oxo-3-phenyl-5-(1H-pyrazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]azetidin-1-yl]pyrimidine-5-carbonitrile;sulfane

2-amino-4-methyl-6-[(3S)-3-methyl-2-[4-oxo-3-phenyl-5-(1H-pyrazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]azetidin-1-yl]pyrimidine-5-carbonitrile;sulfane (PubChem CID 158860050) has the molecular formula C25H26N10OS2 and a molecular weight of 546.69 g/mol. Its IUPAC name is 2-amino-4-methyl-6-[(3S)-3-methyl-2-[4-oxo-3-phenyl-5-(1H-pyrazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]azetidin-1-yl]pyrimidine-5-carbonitrile;sulfane.

Molecular Properties

• Compound Name: 2-amino-4-methyl-6-[(3S)-3-methyl-2-[4-oxo-3-phenyl-5-(1H-pyrazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]azetidin-1-yl]pyrimidine-5-carbonitrile;sulfane
• PubChem CID: 158860050
• Molecular Formula: C25H26N10OS2
• Molecular Weight: 546.69 g/mol
• Exact Mass: 546.17
• IUPAC Name: 2-amino-4-methyl-6-[(3S)-3-methyl-2-[4-oxo-3-phenyl-5-(1H-pyrazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]azetidin-1-yl]pyrimidine-5-carbonitrile;sulfane
• SMILES: Cc1nc(N)nc(N2C[C@H](C)C2c2nn3ccc(-c4ccn[nH]4)c3c(=O)n2-c2ccccc2)c1C#N.S.S
• InChI: InChI=1S/C25H22N10O.2H2S/c1-14-13-33(22-18(12-26)15(2)29-25(27)30-22)20(14)23-32-34-11-9-17(19-8-10-28-31-19)21(34)24(36)35(23)16-6-4-3-5-7-16;;/h3-11,14,20H,13H2,1-2H3,(H,28,31)(H2,27,29,30);2*1H2/t14-,20?;;/m0../s1
• InChIKey: JANSOHDHAHNLDX-WRBKKYEMSA-N
• XLogP: 2.85
• TPSA: 146.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.69
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methyl-6-[(3S)-3-methyl-2-[4-oxo-3-phenyl-5-(1H-pyrazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]azetidin-1-yl]pyrimidine-5-carbonitrile;sulfane?

The IUPAC name of 2-amino-4-methyl-6-[(3S)-3-methyl-2-[4-oxo-3-phenyl-5-(1H-pyrazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]azetidin-1-yl]pyrimidine-5-carbonitrile;sulfane (CID 158860050) is 2-amino-4-methyl-6-[(3S)-3-methyl-2-[4-oxo-3-phenyl-5-(1H-pyrazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]azetidin-1-yl]pyrimidine-5-carbonitrile;sulfane.

What is the SMILES notation for 2-amino-4-methyl-6-[(3S)-3-methyl-2-[4-oxo-3-phenyl-5-(1H-pyrazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]azetidin-1-yl]pyrimidine-5-carbonitrile;sulfane?

The canonical SMILES for 2-amino-4-methyl-6-[(3S)-3-methyl-2-[4-oxo-3-phenyl-5-(1H-pyrazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]azetidin-1-yl]pyrimidine-5-carbonitrile;sulfane is Cc1nc(N)nc(N2C[C@H](C)C2c2nn3ccc(-c4ccn[nH]4)c3c(=O)n2-c2ccccc2)c1C#N.S.S.

What is the InChIKey of 2-amino-4-methyl-6-[(3S)-3-methyl-2-[4-oxo-3-phenyl-5-(1H-pyrazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]azetidin-1-yl]pyrimidine-5-carbonitrile;sulfane?

The InChIKey is JANSOHDHAHNLDX-WRBKKYEMSA-N. The full InChI is InChI=1S/C25H22N10O.2H2S/c1-14-13-33(22-18(12-26)15(2)29-25(27)30-22)20(14)23-32-34-11-9-17(19-8-10-28-31-19)21(34)24(36)35(23)16-6-4-3-5-7-16;;/h3-11,14,20H,13H2,1-2H3,(H,28,31)(H2,27,29,30);2*1H2/t14-,20?;;/m0../s1.

What are the key properties of 2-amino-4-methyl-6-[(3S)-3-methyl-2-[4-oxo-3-phenyl-5-(1H-pyrazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]azetidin-1-yl]pyrimidine-5-carbonitrile;sulfane?

2-amino-4-methyl-6-[(3S)-3-methyl-2-[4-oxo-3-phenyl-5-(1H-pyrazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]azetidin-1-yl]pyrimidine-5-carbonitrile;sulfane has a molecular weight of 546.69 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-methyl-6-[(3S)-3-methyl-2-[4-oxo-3-phenyl-5-(1H-pyrazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]azetidin-1-yl]pyrimidine-5-carbonitrile;sulfane is sourced from PubChem (CID 158860050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).