1-(5-bromo-2-methoxyphenyl)-3-[3-[5-methyl-4-(pyridin-3-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propane-2-thione;1-(5-bromo-2-methoxyphenyl)-3-[3-[5-methyl-4-(pyridin-3-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propan-2-one;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)amino]benzamide;1-(3-methylphenyl)-3-[3-[5-methyl-4-(pyridin-3-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propane-2-thione;1-(3-methylphenyl)-3-[3-[5-methyl-4-(pyridin-3-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propan-2-one

C145H131Br2F3N28O5S2 — CID 161391296

About 1-(5-bromo-2-methoxyphenyl)-3-[3-[5-methyl-4-(pyridin-3-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propane-2-thione;1-(5-bromo-2-methoxyphenyl)-3-[3-[5-methyl-4-(pyridin-3-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propan-2-one;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)amino]benzamide;1-(3-methylphenyl)-3-[3-[5-methyl-4-(pyridin-3-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propane-2-thione;1-(3-methylphenyl)-3-[3-[5-methyl-4-(pyridin-3-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propan-2-one

1-(5-bromo-2-methoxyphenyl)-3-[3-[5-methyl-4-(pyridin-3-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propane-2-thione;1-(5-bromo-2-methoxyphenyl)-3-[3-[5-methyl-4-(pyridin-3-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propan-2-one;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)amino]benzamide;1-(3-methylphenyl)-3-[3-[5-methyl-4-(pyridin-3-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propane-2-thione;1-(3-methylphenyl)-3-[3-[5-methyl-4-(pyridin-3-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propan-2-one (PubChem CID 161391296) has the molecular formula C145H131Br2F3N28O5S2 and a molecular weight of 2626.77 g/mol. Its IUPAC name is 1-(5-bromo-2-methoxyphenyl)-3-[3-[5-methyl-4-(pyridin-3-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propane-2-thione;1-(5-bromo-2-methoxyphenyl)-3-[3-[5-methyl-4-(pyridin-3-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propan-2-one;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)amino]benzamide;1-(3-methylphenyl)-3-[3-[5-methyl-4-(pyridin-3-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propane-2-thione;1-(3-methylphenyl)-3-[3-[5-methyl-4-(pyridin-3-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propan-2-one.

Molecular Properties

• Compound Name: 1-(5-bromo-2-methoxyphenyl)-3-[3-[5-methyl-4-(pyridin-3-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propane-2-thione;1-(5-bromo-2-methoxyphenyl)-3-[3-[5-methyl-4-(pyridin-3-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propan-2-one;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)amino]benzamide;1-(3-methylphenyl)-3-[3-[5-methyl-4-(pyridin-3-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propane-2-thione;1-(3-methylphenyl)-3-[3-[5-methyl-4-(pyridin-3-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propan-2-one
• PubChem CID: 161391296
• Molecular Formula: C145H131Br2F3N28O5S2
• Molecular Weight: 2626.77 g/mol
• Exact Mass: 2622.86
• IUPAC Name: 1-(5-bromo-2-methoxyphenyl)-3-[3-[5-methyl-4-(pyridin-3-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propane-2-thione;1-(5-bromo-2-methoxyphenyl)-3-[3-[5-methyl-4-(pyridin-3-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propan-2-one;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)amino]benzamide;1-(3-methylphenyl)-3-[3-[5-methyl-4-(pyridin-3-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propane-2-thione;1-(3-methylphenyl)-3-[3-[5-methyl-4-(pyridin-3-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propan-2-one
• SMILES: COc1ccc(Br)cc1CC(=O)Cc1cccc(-c2nc(Nc3cccnc3)c3c(ccn3C)n2)c1.COc1ccc(Br)cc1CC(=S)Cc1cccc(-c2nc(Nc3cccnc3)c3c(ccn3C)n2)c1.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Nc1nc(-c2ccncc2)nc2ccn(C)c12.Cc1cccc(CC(=O)Cc2cccc(-c3nc(Nc4cccnc4)c4c(ccn4C)n3)c2)c1.Cc1cccc(CC(=S)Cc2cccc(-c3nc(Nc4cccnc4)c4c(ccn4C)n3)c2)c1
• InChI: InChI=1S/C33H33F3N8O.C28H24BrN5O2.C28H24BrN5OS.C28H25N5O.C28H25N5S/c1-21-4-5-23(18-28(21)40-31-29-27(10-13-43(29)3)39-30(41-31)22-8-11-37-12-9-22)32(45)38-25-7-6-24(26(19-25)33(34,35)36)20-44-16-14-42(2)15-17-44;1-34-12-10-24-26(34)28(31-22-7-4-11-30-17-22)33-27(32-24)19-6-3-5-18(13-19)14-23(35)16-20-15-21(29)8-9-25(20)36-2;1-34-12-10-24-26(34)28(31-22-7-4-11-30-17-22)33-27(32-24)19-6-3-5-18(13-19)14-23(36)16-20-15-21(29)8-9-25(20)35-2;2*1-19-6-3-7-20(14-19)16-24(34)17-21-8-4-9-22(15-21)27-31-25-11-13-33(2)26(25)28(32-27)30-23-10-5-12-29-18-23/h4-13,18-19H,14-17,20H2,1-3H3,(H,38,45)(H,39,40,41);2*3-13,15,17H,14,16H2,1-2H3,(H,31,32,33);2*3-15,18H,16-17H2,1-2H3,(H,30,31,32)
• InChIKey: VTAGBYQDZYIWDH-UHFFFAOYSA-N
• XLogP: 30.37
• TPSA: 366.33 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 34
• Rotatable Bonds: 37
• Heavy Atoms: 185
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2626.77
LogP ≤ 5	30.37
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methoxyphenyl)-3-[3-[5-methyl-4-(pyridin-3-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propane-2-thione;1-(5-bromo-2-methoxyphenyl)-3-[3-[5-methyl-4-(pyridin-3-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propan-2-one;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)amino]benzamide;1-(3-methylphenyl)-3-[3-[5-methyl-4-(pyridin-3-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propane-2-thione;1-(3-methylphenyl)-3-[3-[5-methyl-4-(pyridin-3-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propan-2-one?

The IUPAC name of 1-(5-bromo-2-methoxyphenyl)-3-[3-[5-methyl-4-(pyridin-3-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propane-2-thione;1-(5-bromo-2-methoxyphenyl)-3-[3-[5-methyl-4-(pyridin-3-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propan-2-one;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)amino]benzamide;1-(3-methylphenyl)-3-[3-[5-methyl-4-(pyridin-3-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propane-2-thione;1-(3-methylphenyl)-3-[3-[5-methyl-4-(pyridin-3-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propan-2-one (CID 161391296) is 1-(5-bromo-2-methoxyphenyl)-3-[3-[5-methyl-4-(pyridin-3-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propane-2-thione;1-(5-bromo-2-methoxyphenyl)-3-[3-[5-methyl-4-(pyridin-3-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propan-2-one;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)amino]benzamide;1-(3-methylphenyl)-3-[3-[5-methyl-4-(pyridin-3-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propane-2-thione;1-(3-methylphenyl)-3-[3-[5-methyl-4-(pyridin-3-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propan-2-one.

What is the SMILES notation for 1-(5-bromo-2-methoxyphenyl)-3-[3-[5-methyl-4-(pyridin-3-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propane-2-thione;1-(5-bromo-2-methoxyphenyl)-3-[3-[5-methyl-4-(pyridin-3-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propan-2-one;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)amino]benzamide;1-(3-methylphenyl)-3-[3-[5-methyl-4-(pyridin-3-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propane-2-thione;1-(3-methylphenyl)-3-[3-[5-methyl-4-(pyridin-3-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propan-2-one?

The canonical SMILES for 1-(5-bromo-2-methoxyphenyl)-3-[3-[5-methyl-4-(pyridin-3-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propane-2-thione;1-(5-bromo-2-methoxyphenyl)-3-[3-[5-methyl-4-(pyridin-3-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propan-2-one;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)amino]benzamide;1-(3-methylphenyl)-3-[3-[5-methyl-4-(pyridin-3-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propane-2-thione;1-(3-methylphenyl)-3-[3-[5-methyl-4-(pyridin-3-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propan-2-one is COc1ccc(Br)cc1CC(=O)Cc1cccc(-c2nc(Nc3cccnc3)c3c(ccn3C)n2)c1.COc1ccc(Br)cc1CC(=S)Cc1cccc(-c2nc(Nc3cccnc3)c3c(ccn3C)n2)c1.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Nc1nc(-c2ccncc2)nc2ccn(C)c12.Cc1cccc(CC(=O)Cc2cccc(-c3nc(Nc4cccnc4)c4c(ccn4C)n3)c2)c1.Cc1cccc(CC(=S)Cc2cccc(-c3nc(Nc4cccnc4)c4c(ccn4C)n3)c2)c1.

What is the InChIKey of 1-(5-bromo-2-methoxyphenyl)-3-[3-[5-methyl-4-(pyridin-3-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propane-2-thione;1-(5-bromo-2-methoxyphenyl)-3-[3-[5-methyl-4-(pyridin-3-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propan-2-one;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)amino]benzamide;1-(3-methylphenyl)-3-[3-[5-methyl-4-(pyridin-3-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propane-2-thione;1-(3-methylphenyl)-3-[3-[5-methyl-4-(pyridin-3-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propan-2-one?

The InChIKey is VTAGBYQDZYIWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F3N8O.C28H24BrN5O2.C28H24BrN5OS.C28H25N5O.C28H25N5S/c1-21-4-5-23(18-28(21)40-31-29-27(10-13-43(29)3)39-30(41-31)22-8-11-37-12-9-22)32(45)38-25-7-6-24(26(19-25)33(34,35)36)20-44-16-14-42(2)15-17-44;1-34-12-10-24-26(34)28(31-22-7-4-11-30-17-22)33-27(32-24)19-6-3-5-18(13-19)14-23(35)16-20-15-21(29)8-9-25(20)36-2;1-34-12-10-24-26(34)28(31-22-7-4-11-30-17-22)33-27(32-24)19-6-3-5-18(13-19)14-23(36)16-20-15-21(29)8-9-25(20)35-2;2*1-19-6-3-7-20(14-19)16-24(34)17-21-8-4-9-22(15-21)27-31-25-11-13-33(2)26(25)28(32-27)30-23-10-5-12-29-18-23/h4-13,18-19H,14-17,20H2,1-3H3,(H,38,45)(H,39,40,41);2*3-13,15,17H,14,16H2,1-2H3,(H,31,32,33);2*3-15,18H,16-17H2,1-2H3,(H,30,31,32).

What are the key properties of 1-(5-bromo-2-methoxyphenyl)-3-[3-[5-methyl-4-(pyridin-3-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propane-2-thione;1-(5-bromo-2-methoxyphenyl)-3-[3-[5-methyl-4-(pyridin-3-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propan-2-one;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)amino]benzamide;1-(3-methylphenyl)-3-[3-[5-methyl-4-(pyridin-3-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propane-2-thione;1-(3-methylphenyl)-3-[3-[5-methyl-4-(pyridin-3-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propan-2-one?

1-(5-bromo-2-methoxyphenyl)-3-[3-[5-methyl-4-(pyridin-3-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propane-2-thione;1-(5-bromo-2-methoxyphenyl)-3-[3-[5-methyl-4-(pyridin-3-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propan-2-one;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)amino]benzamide;1-(3-methylphenyl)-3-[3-[5-methyl-4-(pyridin-3-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propane-2-thione;1-(3-methylphenyl)-3-[3-[5-methyl-4-(pyridin-3-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propan-2-one has a molecular weight of 2626.77 g/mol, XLogP of 30.37, 37 rotatable bonds, 6 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-bromo-2-methoxyphenyl)-3-[3-[5-methyl-4-(pyridin-3-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propane-2-thione;1-(5-bromo-2-methoxyphenyl)-3-[3-[5-methyl-4-(pyridin-3-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propan-2-one;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)amino]benzamide;1-(3-methylphenyl)-3-[3-[5-methyl-4-(pyridin-3-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propane-2-thione;1-(3-methylphenyl)-3-[3-[5-methyl-4-(pyridin-3-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propan-2-one is sourced from PubChem (CID 161391296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).