3-[(1S)-1-[(5-acetyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;bis(8-methyl-3-[(1S)-1-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one);8-methyl-2-phenyl-3-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;sulfane

C124H120FN25O6S5 — CID 157414963

About 3-[(1S)-1-[(5-acetyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;bis(8-methyl-3-[(1S)-1-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one);8-methyl-2-phenyl-3-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;sulfane

3-[(1S)-1-[(5-acetyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;bis(8-methyl-3-[(1S)-1-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one);8-methyl-2-phenyl-3-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;sulfane (PubChem CID 157414963) has the molecular formula C124H120FN25O6S5 and a molecular weight of 2235.83 g/mol. Its IUPAC name is 3-[(1S)-1-[(5-acetyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;bis(8-methyl-3-[(1S)-1-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one);8-methyl-2-phenyl-3-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;sulfane.

Molecular Properties

• Compound Name: 3-[(1S)-1-[(5-acetyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;bis(8-methyl-3-[(1S)-1-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one);8-methyl-2-phenyl-3-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;sulfane
• PubChem CID: 157414963
• Molecular Formula: C124H120FN25O6S5
• Molecular Weight: 2235.83 g/mol
• Exact Mass: 2233.84
• IUPAC Name: 3-[(1S)-1-[(5-acetyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;bis(8-methyl-3-[(1S)-1-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one);8-methyl-2-phenyl-3-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;sulfane
• SMILES: CC(=O)c1c[nH]c2ncnc(N[C@@H](C)c3cc4cccc(C)c4c(=O)n3-c3ccccc3)c12.Cc1c[nH]c2ncnc(N[C@@H](C)c3cc4cccc(C)c4c(=O)n3-c3ccccc3)c12.Cc1c[nH]c2ncnc(N[C@@H](C)c3cc4cccc(C)c4c(=O)n3-c3ccccc3)c12.Cc1cccc2cc([C@H](C)Nc3ncnc4[nH]cc(F)c34)n(-c3ccccc3)c(=O)c12.Cc1cccc2cc([C@H](C)Nc3ncnc4[nH]ccc34)n(-c3ccccc3)c(=O)c12.S.S.S.S.S
• InChI: InChI=1S/C26H23N5O2.2C25H23N5O.C24H20FN5O.C24H21N5O.5H2S/c1-15-8-7-9-18-12-21(31(26(33)22(15)18)19-10-5-4-6-11-19)16(2)30-25-23-20(17(3)32)13-27-24(23)28-14-29-25;2*1-15-8-7-9-18-12-20(30(25(31)21(15)18)19-10-5-4-6-11-19)17(3)29-24-22-16(2)13-26-23(22)27-14-28-24;1-14-7-6-8-16-11-19(30(24(31)20(14)16)17-9-4-3-5-10-17)15(2)29-23-21-18(25)12-26-22(21)27-13-28-23;1-15-7-6-8-17-13-20(29(24(30)21(15)17)18-9-4-3-5-10-18)16(2)28-23-19-11-12-25-22(19)26-14-27-23;;;;;/h4-14,16H,1-3H3,(H2,27,28,29,30);2*4-14,17H,1-3H3,(H2,26,27,28,29);3-13,15H,1-2H3,(H2,26,27,28,29);3-14,16H,1-2H3,(H2,25,26,27,28);5*1H2/t16-;2*17-;15-;16-;;;;;/m00000...../s1
• InChIKey: BOSTUUVMIYNLJR-SRWCMOBFSA-N
• XLogP: 25.24
• TPSA: 395.07 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 26
• Rotatable Bonds: 21
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2235.83
LogP ≤ 5	25.24
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[(5-acetyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;bis(8-methyl-3-[(1S)-1-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one);8-methyl-2-phenyl-3-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;sulfane?

The IUPAC name of 3-[(1S)-1-[(5-acetyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;bis(8-methyl-3-[(1S)-1-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one);8-methyl-2-phenyl-3-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;sulfane (CID 157414963) is 3-[(1S)-1-[(5-acetyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;bis(8-methyl-3-[(1S)-1-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one);8-methyl-2-phenyl-3-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;sulfane.

What is the SMILES notation for 3-[(1S)-1-[(5-acetyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;bis(8-methyl-3-[(1S)-1-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one);8-methyl-2-phenyl-3-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;sulfane?

The canonical SMILES for 3-[(1S)-1-[(5-acetyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;bis(8-methyl-3-[(1S)-1-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one);8-methyl-2-phenyl-3-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;sulfane is CC(=O)c1c[nH]c2ncnc(N[C@@H](C)c3cc4cccc(C)c4c(=O)n3-c3ccccc3)c12.Cc1c[nH]c2ncnc(N[C@@H](C)c3cc4cccc(C)c4c(=O)n3-c3ccccc3)c12.Cc1c[nH]c2ncnc(N[C@@H](C)c3cc4cccc(C)c4c(=O)n3-c3ccccc3)c12.Cc1cccc2cc([C@H](C)Nc3ncnc4[nH]cc(F)c34)n(-c3ccccc3)c(=O)c12.Cc1cccc2cc([C@H](C)Nc3ncnc4[nH]ccc34)n(-c3ccccc3)c(=O)c12.S.S.S.S.S.

What is the InChIKey of 3-[(1S)-1-[(5-acetyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;bis(8-methyl-3-[(1S)-1-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one);8-methyl-2-phenyl-3-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;sulfane?

The InChIKey is BOSTUUVMIYNLJR-SRWCMOBFSA-N. The full InChI is InChI=1S/C26H23N5O2.2C25H23N5O.C24H20FN5O.C24H21N5O.5H2S/c1-15-8-7-9-18-12-21(31(26(33)22(15)18)19-10-5-4-6-11-19)16(2)30-25-23-20(17(3)32)13-27-24(23)28-14-29-25;2*1-15-8-7-9-18-12-20(30(25(31)21(15)18)19-10-5-4-6-11-19)17(3)29-24-22-16(2)13-26-23(22)27-14-28-24;1-14-7-6-8-16-11-19(30(24(31)20(14)16)17-9-4-3-5-10-17)15(2)29-23-21-18(25)12-26-22(21)27-13-28-23;1-15-7-6-8-17-13-20(29(24(30)21(15)17)18-9-4-3-5-10-18)16(2)28-23-19-11-12-25-22(19)26-14-27-23;;;;;/h4-14,16H,1-3H3,(H2,27,28,29,30);2*4-14,17H,1-3H3,(H2,26,27,28,29);3-13,15H,1-2H3,(H2,26,27,28,29);3-14,16H,1-2H3,(H2,25,26,27,28);5*1H2/t16-;2*17-;15-;16-;;;;;/m00000...../s1.

What are the key properties of 3-[(1S)-1-[(5-acetyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;bis(8-methyl-3-[(1S)-1-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one);8-methyl-2-phenyl-3-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;sulfane?

3-[(1S)-1-[(5-acetyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;bis(8-methyl-3-[(1S)-1-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one);8-methyl-2-phenyl-3-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;sulfane has a molecular weight of 2235.83 g/mol, XLogP of 25.24, 21 rotatable bonds, 10 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S)-1-[(5-acetyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;bis(8-methyl-3-[(1S)-1-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one);8-methyl-2-phenyl-3-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;sulfane is sourced from PubChem (CID 157414963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).