2-[(1S)-1-[[6-amino-5-[1-(2-fluoro-4-hydroxyphenyl)sulfonyl-4-hydroxyindol-6-yl]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one

C33H27FN8O5S — CID 90102850

About 2-[(1S)-1-[[6-amino-5-[1-(2-fluoro-4-hydroxyphenyl)sulfonyl-4-hydroxyindol-6-yl]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one

2-[(1S)-1-[[6-amino-5-[1-(2-fluoro-4-hydroxyphenyl)sulfonyl-4-hydroxyindol-6-yl]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 90102850) has the molecular formula C33H27FN8O5S and a molecular weight of 666.70 g/mol. Its IUPAC name is 2-[(1S)-1-[[6-amino-5-[1-(2-fluoro-4-hydroxyphenyl)sulfonyl-4-hydroxyindol-6-yl]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

• Compound Name: 2-[(1S)-1-[[6-amino-5-[1-(2-fluoro-4-hydroxyphenyl)sulfonyl-4-hydroxyindol-6-yl]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
• PubChem CID: 90102850
• Molecular Formula: C33H27FN8O5S
• Molecular Weight: 666.70 g/mol
• Exact Mass: 666.18
• IUPAC Name: 2-[(1S)-1-[[6-amino-5-[1-(2-fluoro-4-hydroxyphenyl)sulfonyl-4-hydroxyindol-6-yl]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
• SMILES: Cc1ccn2nc([C@H](C)Nc3ncnc(N)c3-c3cc(O)c4ccn(S(=O)(=O)c5ccc(O)cc5F)c4c3)n(-c3ccccc3)c(=O)c12
• InChI: InChI=1S/C33H27FN8O5S/c1-18-10-12-40-29(18)33(45)42(21-6-4-3-5-7-21)32(39-40)19(2)38-31-28(30(35)36-17-37-31)20-14-25-23(26(44)15-20)11-13-41(25)48(46,47)27-9-8-22(43)16-24(27)34/h3-17,19,43-44H,1-2H3,(H3,35,36,37,38)/t19-/m0/s1
• InChIKey: MEJMWWBLGVSIBK-IBGZPJMESA-N
• XLogP: 4.75
• TPSA: 182.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.70
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[[6-amino-5-[1-(2-fluoro-4-hydroxyphenyl)sulfonyl-4-hydroxyindol-6-yl]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?

The IUPAC name of 2-[(1S)-1-[[6-amino-5-[1-(2-fluoro-4-hydroxyphenyl)sulfonyl-4-hydroxyindol-6-yl]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one (CID 90102850) is 2-[(1S)-1-[[6-amino-5-[1-(2-fluoro-4-hydroxyphenyl)sulfonyl-4-hydroxyindol-6-yl]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one.

What is the SMILES notation for 2-[(1S)-1-[[6-amino-5-[1-(2-fluoro-4-hydroxyphenyl)sulfonyl-4-hydroxyindol-6-yl]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?

The canonical SMILES for 2-[(1S)-1-[[6-amino-5-[1-(2-fluoro-4-hydroxyphenyl)sulfonyl-4-hydroxyindol-6-yl]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one is Cc1ccn2nc([C@H](C)Nc3ncnc(N)c3-c3cc(O)c4ccn(S(=O)(=O)c5ccc(O)cc5F)c4c3)n(-c3ccccc3)c(=O)c12.

What is the InChIKey of 2-[(1S)-1-[[6-amino-5-[1-(2-fluoro-4-hydroxyphenyl)sulfonyl-4-hydroxyindol-6-yl]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?

The InChIKey is MEJMWWBLGVSIBK-IBGZPJMESA-N. The full InChI is InChI=1S/C33H27FN8O5S/c1-18-10-12-40-29(18)33(45)42(21-6-4-3-5-7-21)32(39-40)19(2)38-31-28(30(35)36-17-37-31)20-14-25-23(26(44)15-20)11-13-41(25)48(46,47)27-9-8-22(43)16-24(27)34/h3-17,19,43-44H,1-2H3,(H3,35,36,37,38)/t19-/m0/s1.

What are the key properties of 2-[(1S)-1-[[6-amino-5-[1-(2-fluoro-4-hydroxyphenyl)sulfonyl-4-hydroxyindol-6-yl]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?

2-[(1S)-1-[[6-amino-5-[1-(2-fluoro-4-hydroxyphenyl)sulfonyl-4-hydroxyindol-6-yl]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 666.70 g/mol, XLogP of 4.75, 7 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-1-[[6-amino-5-[1-(2-fluoro-4-hydroxyphenyl)sulfonyl-4-hydroxyindol-6-yl]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 90102850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).