2-[(1S)-1-[[6-amino-5-[5-(difluoromethoxy)-3-pyridinyl]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one

C25H24F2N8O2 — CID 129012416

About 2-[(1S)-1-[[6-amino-5-[5-(difluoromethoxy)-3-pyridinyl]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one

2-[(1S)-1-[[6-amino-5-[5-(difluoromethoxy)-3-pyridinyl]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 129012416) has the molecular formula C25H24F2N8O2 and a molecular weight of 506.52 g/mol. Its IUPAC name is 2-[(1S)-1-[[6-amino-5-[5-(difluoromethoxy)-3-pyridinyl]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

• Compound Name: 2-[(1S)-1-[[6-amino-5-[5-(difluoromethoxy)-3-pyridinyl]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one
• PubChem CID: 129012416
• Molecular Formula: C25H24F2N8O2
• Molecular Weight: 506.52 g/mol
• Exact Mass: 506.20
• IUPAC Name: 2-[(1S)-1-[[6-amino-5-[5-(difluoromethoxy)-3-pyridinyl]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one
• SMILES: Cc1ccn2c1C(=O)N(c1ccccc1)C([C@H](C)Nc1ncnc(N)c1-c1cncc(OC(F)F)c1)N2
• InChI: InChI=1S/C25H24F2N8O2/c1-14-8-9-34-20(14)24(36)35(17-6-4-3-5-7-17)23(33-34)15(2)32-22-19(21(28)30-13-31-22)16-10-18(12-29-11-16)37-25(26)27/h3-13,15,23,25,33H,1-2H3,(H3,28,30,31,32)/t15-,23?/m0/s1
• InChIKey: LVRSFZYLQFLVIJ-NGMICRHFSA-N
• XLogP: 3.86
• TPSA: 123.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.52
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[[6-amino-5-[5-(difluoromethoxy)-3-pyridinyl]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one?

The IUPAC name of 2-[(1S)-1-[[6-amino-5-[5-(difluoromethoxy)-3-pyridinyl]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one (CID 129012416) is 2-[(1S)-1-[[6-amino-5-[5-(difluoromethoxy)-3-pyridinyl]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one.

What is the SMILES notation for 2-[(1S)-1-[[6-amino-5-[5-(difluoromethoxy)-3-pyridinyl]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one?

The canonical SMILES for 2-[(1S)-1-[[6-amino-5-[5-(difluoromethoxy)-3-pyridinyl]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one is Cc1ccn2c1C(=O)N(c1ccccc1)C([C@H](C)Nc1ncnc(N)c1-c1cncc(OC(F)F)c1)N2.

What is the InChIKey of 2-[(1S)-1-[[6-amino-5-[5-(difluoromethoxy)-3-pyridinyl]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one?

The InChIKey is LVRSFZYLQFLVIJ-NGMICRHFSA-N. The full InChI is InChI=1S/C25H24F2N8O2/c1-14-8-9-34-20(14)24(36)35(17-6-4-3-5-7-17)23(33-34)15(2)32-22-19(21(28)30-13-31-22)16-10-18(12-29-11-16)37-25(26)27/h3-13,15,23,25,33H,1-2H3,(H3,28,30,31,32)/t15-,23?/m0/s1.

What are the key properties of 2-[(1S)-1-[[6-amino-5-[5-(difluoromethoxy)-3-pyridinyl]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one?

2-[(1S)-1-[[6-amino-5-[5-(difluoromethoxy)-3-pyridinyl]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 506.52 g/mol, XLogP of 3.86, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-1-[[6-amino-5-[5-(difluoromethoxy)-3-pyridinyl]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 129012416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).