1-(4-methylpiperazin-1-yl)-3-[3-[[4-(2-propan-2-ylsulfonylanilino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]propan-2-one

C30H36N6O3S — CID 161060822

About 1-(4-methylpiperazin-1-yl)-3-[3-[[4-(2-propan-2-ylsulfonylanilino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]propan-2-one

1-(4-methylpiperazin-1-yl)-3-[3-[[4-(2-propan-2-ylsulfonylanilino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]propan-2-one (PubChem CID 161060822) has the molecular formula C30H36N6O3S and a molecular weight of 560.72 g/mol. Its IUPAC name is 1-(4-methylpiperazin-1-yl)-3-[3-[[4-(2-propan-2-ylsulfonylanilino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]propan-2-one.

Molecular Properties

• Compound Name: 1-(4-methylpiperazin-1-yl)-3-[3-[[4-(2-propan-2-ylsulfonylanilino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]propan-2-one
• PubChem CID: 161060822
• Molecular Formula: C30H36N6O3S
• Molecular Weight: 560.72 g/mol
• Exact Mass: 560.26
• IUPAC Name: 1-(4-methylpiperazin-1-yl)-3-[3-[[4-(2-propan-2-ylsulfonylanilino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]propan-2-one
• SMILES: CC(C)S(=O)(=O)c1ccccc1Nc1nc(Cc2cccc(CC(=O)CN3CCN(C)CC3)c2)nc2cc[nH]c12
• InChI: InChI=1S/C30H36N6O3S/c1-21(2)40(38,39)27-10-5-4-9-25(27)33-30-29-26(11-12-31-29)32-28(34-30)19-23-8-6-7-22(17-23)18-24(37)20-36-15-13-35(3)14-16-36/h4-12,17,21,31H,13-16,18-20H2,1-3H3,(H,32,33,34)
• InChIKey: UDJGIOWHOCXQFE-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 111.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.72
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperazin-1-yl)-3-[3-[[4-(2-propan-2-ylsulfonylanilino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]propan-2-one?

The IUPAC name of 1-(4-methylpiperazin-1-yl)-3-[3-[[4-(2-propan-2-ylsulfonylanilino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]propan-2-one (CID 161060822) is 1-(4-methylpiperazin-1-yl)-3-[3-[[4-(2-propan-2-ylsulfonylanilino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]propan-2-one.

What is the SMILES notation for 1-(4-methylpiperazin-1-yl)-3-[3-[[4-(2-propan-2-ylsulfonylanilino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]propan-2-one?

The canonical SMILES for 1-(4-methylpiperazin-1-yl)-3-[3-[[4-(2-propan-2-ylsulfonylanilino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]propan-2-one is CC(C)S(=O)(=O)c1ccccc1Nc1nc(Cc2cccc(CC(=O)CN3CCN(C)CC3)c2)nc2cc[nH]c12.

What is the InChIKey of 1-(4-methylpiperazin-1-yl)-3-[3-[[4-(2-propan-2-ylsulfonylanilino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]propan-2-one?

The InChIKey is UDJGIOWHOCXQFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O3S/c1-21(2)40(38,39)27-10-5-4-9-25(27)33-30-29-26(11-12-31-29)32-28(34-30)19-23-8-6-7-22(17-23)18-24(37)20-36-15-13-35(3)14-16-36/h4-12,17,21,31H,13-16,18-20H2,1-3H3,(H,32,33,34).

What are the key properties of 1-(4-methylpiperazin-1-yl)-3-[3-[[4-(2-propan-2-ylsulfonylanilino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]propan-2-one?

1-(4-methylpiperazin-1-yl)-3-[3-[[4-(2-propan-2-ylsulfonylanilino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]propan-2-one has a molecular weight of 560.72 g/mol, XLogP of 3.83, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-methylpiperazin-1-yl)-3-[3-[[4-(2-propan-2-ylsulfonylanilino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]methyl]phenyl]propan-2-one is sourced from PubChem (CID 161060822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).