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

C112H98Br2N20O4S2 — CID 160543742

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

1-(5-bromo-2-methoxyphenyl)-3-[3-[5-methyl-4-(pyridin-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propane-2-thione;1-(5-bromo-2-methoxyphenyl)-3-[3-[5-methyl-4-(pyridin-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propan-2-one;1-(3-methylphenyl)-3-[3-[5-methyl-4-(pyridin-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propane-2-thione;1-(3-methylphenyl)-3-[3-[5-methyl-4-(pyridin-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propan-2-one (PubChem CID 160543742) has the molecular formula C112H98Br2N20O4S2 and a molecular weight of 2012.09 g/mol. Its IUPAC name is 1-(5-bromo-2-methoxyphenyl)-3-[3-[5-methyl-4-(pyridin-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propane-2-thione;1-(5-bromo-2-methoxyphenyl)-3-[3-[5-methyl-4-(pyridin-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propan-2-one;1-(3-methylphenyl)-3-[3-[5-methyl-4-(pyridin-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propane-2-thione;1-(3-methylphenyl)-3-[3-[5-methyl-4-(pyridin-4-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-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propane-2-thione;1-(5-bromo-2-methoxyphenyl)-3-[3-[5-methyl-4-(pyridin-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propan-2-one;1-(3-methylphenyl)-3-[3-[5-methyl-4-(pyridin-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propane-2-thione;1-(3-methylphenyl)-3-[3-[5-methyl-4-(pyridin-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propan-2-one
• PubChem CID: 160543742
• Molecular Formula: C112H98Br2N20O4S2
• Molecular Weight: 2012.09 g/mol
• Exact Mass: 2008.59
• IUPAC Name: 1-(5-bromo-2-methoxyphenyl)-3-[3-[5-methyl-4-(pyridin-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propane-2-thione;1-(5-bromo-2-methoxyphenyl)-3-[3-[5-methyl-4-(pyridin-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propan-2-one;1-(3-methylphenyl)-3-[3-[5-methyl-4-(pyridin-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propane-2-thione;1-(3-methylphenyl)-3-[3-[5-methyl-4-(pyridin-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propan-2-one
• SMILES: COc1ccc(Br)cc1CC(=O)Cc1cccc(-c2nc(Nc3ccncc3)c3c(ccn3C)n2)c1.COc1ccc(Br)cc1CC(=S)Cc1cccc(-c2nc(Nc3ccncc3)c3c(ccn3C)n2)c1.Cc1cccc(CC(=O)Cc2cccc(-c3nc(Nc4ccncc4)c4c(ccn4C)n3)c2)c1.Cc1cccc(CC(=S)Cc2cccc(-c3nc(Nc4ccncc4)c4c(ccn4C)n3)c2)c1
• InChI: InChI=1S/C28H24BrN5O2.C28H24BrN5OS.C28H25N5O.C28H25N5S/c1-34-13-10-24-26(34)28(31-22-8-11-30-12-9-22)33-27(32-24)19-5-3-4-18(14-19)15-23(35)17-20-16-21(29)6-7-25(20)36-2;1-34-13-10-24-26(34)28(31-22-8-11-30-12-9-22)33-27(32-24)19-5-3-4-18(14-19)15-23(36)17-20-16-21(29)6-7-25(20)35-2;2*1-19-5-3-6-20(15-19)17-24(34)18-21-7-4-8-22(16-21)27-31-25-11-14-33(2)26(25)28(32-27)30-23-9-12-29-13-10-23/h2*3-14,16H,15,17H2,1-2H3,(H,30,31,32,33);2*3-16H,17-18H2,1-2H3,(H,29,30,31,32)
• InChIKey: QXDIJZKFACWYIG-UHFFFAOYSA-N
• XLogP: 24.27
• TPSA: 275.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 26
• Rotatable Bonds: 30
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2012.09
LogP ≤ 5	24.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	26

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-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propane-2-thione;1-(5-bromo-2-methoxyphenyl)-3-[3-[5-methyl-4-(pyridin-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propan-2-one;1-(3-methylphenyl)-3-[3-[5-methyl-4-(pyridin-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propane-2-thione;1-(3-methylphenyl)-3-[3-[5-methyl-4-(pyridin-4-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-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propane-2-thione;1-(5-bromo-2-methoxyphenyl)-3-[3-[5-methyl-4-(pyridin-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propan-2-one;1-(3-methylphenyl)-3-[3-[5-methyl-4-(pyridin-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propane-2-thione;1-(3-methylphenyl)-3-[3-[5-methyl-4-(pyridin-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propan-2-one (CID 160543742) is 1-(5-bromo-2-methoxyphenyl)-3-[3-[5-methyl-4-(pyridin-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propane-2-thione;1-(5-bromo-2-methoxyphenyl)-3-[3-[5-methyl-4-(pyridin-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propan-2-one;1-(3-methylphenyl)-3-[3-[5-methyl-4-(pyridin-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propane-2-thione;1-(3-methylphenyl)-3-[3-[5-methyl-4-(pyridin-4-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-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propane-2-thione;1-(5-bromo-2-methoxyphenyl)-3-[3-[5-methyl-4-(pyridin-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propan-2-one;1-(3-methylphenyl)-3-[3-[5-methyl-4-(pyridin-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propane-2-thione;1-(3-methylphenyl)-3-[3-[5-methyl-4-(pyridin-4-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-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propane-2-thione;1-(5-bromo-2-methoxyphenyl)-3-[3-[5-methyl-4-(pyridin-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propan-2-one;1-(3-methylphenyl)-3-[3-[5-methyl-4-(pyridin-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propane-2-thione;1-(3-methylphenyl)-3-[3-[5-methyl-4-(pyridin-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propan-2-one is COc1ccc(Br)cc1CC(=O)Cc1cccc(-c2nc(Nc3ccncc3)c3c(ccn3C)n2)c1.COc1ccc(Br)cc1CC(=S)Cc1cccc(-c2nc(Nc3ccncc3)c3c(ccn3C)n2)c1.Cc1cccc(CC(=O)Cc2cccc(-c3nc(Nc4ccncc4)c4c(ccn4C)n3)c2)c1.Cc1cccc(CC(=S)Cc2cccc(-c3nc(Nc4ccncc4)c4c(ccn4C)n3)c2)c1.

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

The InChIKey is QXDIJZKFACWYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24BrN5O2.C28H24BrN5OS.C28H25N5O.C28H25N5S/c1-34-13-10-24-26(34)28(31-22-8-11-30-12-9-22)33-27(32-24)19-5-3-4-18(14-19)15-23(35)17-20-16-21(29)6-7-25(20)36-2;1-34-13-10-24-26(34)28(31-22-8-11-30-12-9-22)33-27(32-24)19-5-3-4-18(14-19)15-23(36)17-20-16-21(29)6-7-25(20)35-2;2*1-19-5-3-6-20(15-19)17-24(34)18-21-7-4-8-22(16-21)27-31-25-11-14-33(2)26(25)28(32-27)30-23-9-12-29-13-10-23/h2*3-14,16H,15,17H2,1-2H3,(H,30,31,32,33);2*3-16H,17-18H2,1-2H3,(H,29,30,31,32).

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

1-(5-bromo-2-methoxyphenyl)-3-[3-[5-methyl-4-(pyridin-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propane-2-thione;1-(5-bromo-2-methoxyphenyl)-3-[3-[5-methyl-4-(pyridin-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propan-2-one;1-(3-methylphenyl)-3-[3-[5-methyl-4-(pyridin-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propane-2-thione;1-(3-methylphenyl)-3-[3-[5-methyl-4-(pyridin-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propan-2-one has a molecular weight of 2012.09 g/mol, XLogP of 24.27, 30 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-bromo-2-methoxyphenyl)-3-[3-[5-methyl-4-(pyridin-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propane-2-thione;1-(5-bromo-2-methoxyphenyl)-3-[3-[5-methyl-4-(pyridin-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propan-2-one;1-(3-methylphenyl)-3-[3-[5-methyl-4-(pyridin-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propane-2-thione;1-(3-methylphenyl)-3-[3-[5-methyl-4-(pyridin-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propan-2-one is sourced from PubChem (CID 160543742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).