1-[[1-[[2-(3,5-dichlorophenyl)-6-[[2-[4-(3-methylsulfonylbutyl)piperazin-1-yl]pyrimidin-5-yl]methyl]-4-pyridinyl]methyl]piperidin-4-yl]methyl]-3-methylurea

C34H46Cl2N8O3S — CID 165373356

About 1-[[1-[[2-(3,5-dichlorophenyl)-6-[[2-[4-(3-methylsulfonylbutyl)piperazin-1-yl]pyrimidin-5-yl]methyl]-4-pyridinyl]methyl]piperidin-4-yl]methyl]-3-methylurea

1-[[1-[[2-(3,5-dichlorophenyl)-6-[[2-[4-(3-methylsulfonylbutyl)piperazin-1-yl]pyrimidin-5-yl]methyl]-4-pyridinyl]methyl]piperidin-4-yl]methyl]-3-methylurea (PubChem CID 165373356) has the molecular formula C34H46Cl2N8O3S and a molecular weight of 717.77 g/mol. Its IUPAC name is 1-[[1-[[2-(3,5-dichlorophenyl)-6-[[2-[4-(3-methylsulfonylbutyl)piperazin-1-yl]pyrimidin-5-yl]methyl]-4-pyridinyl]methyl]piperidin-4-yl]methyl]-3-methylurea.

Molecular Properties

• Compound Name: 1-[[1-[[2-(3,5-dichlorophenyl)-6-[[2-[4-(3-methylsulfonylbutyl)piperazin-1-yl]pyrimidin-5-yl]methyl]-4-pyridinyl]methyl]piperidin-4-yl]methyl]-3-methylurea
• PubChem CID: 165373356
• Molecular Formula: C34H46Cl2N8O3S
• Molecular Weight: 717.77 g/mol
• Exact Mass: 716.28
• IUPAC Name: 1-[[1-[[2-(3,5-dichlorophenyl)-6-[[2-[4-(3-methylsulfonylbutyl)piperazin-1-yl]pyrimidin-5-yl]methyl]-4-pyridinyl]methyl]piperidin-4-yl]methyl]-3-methylurea
• SMILES: CNC(=O)NCC1CCN(Cc2cc(Cc3cnc(N4CCN(CCC(C)S(C)(=O)=O)CC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1
• InChI: InChI=1S/C34H46Cl2N8O3S/c1-24(48(3,46)47)4-7-42-10-12-44(13-11-42)33-38-21-27(22-39-33)15-31-14-26(16-32(41-31)28-17-29(35)19-30(36)18-28)23-43-8-5-25(6-9-43)20-40-34(45)37-2/h14,16-19,21-22,24-25H,4-13,15,20,23H2,1-3H3,(H2,37,40,45)
• InChIKey: UVMZCTGPMFOUSE-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 123.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	717.77
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[[2-(3,5-dichlorophenyl)-6-[[2-[4-(3-methylsulfonylbutyl)piperazin-1-yl]pyrimidin-5-yl]methyl]-4-pyridinyl]methyl]piperidin-4-yl]methyl]-3-methylurea?

The IUPAC name of 1-[[1-[[2-(3,5-dichlorophenyl)-6-[[2-[4-(3-methylsulfonylbutyl)piperazin-1-yl]pyrimidin-5-yl]methyl]-4-pyridinyl]methyl]piperidin-4-yl]methyl]-3-methylurea (CID 165373356) is 1-[[1-[[2-(3,5-dichlorophenyl)-6-[[2-[4-(3-methylsulfonylbutyl)piperazin-1-yl]pyrimidin-5-yl]methyl]-4-pyridinyl]methyl]piperidin-4-yl]methyl]-3-methylurea.

What is the SMILES notation for 1-[[1-[[2-(3,5-dichlorophenyl)-6-[[2-[4-(3-methylsulfonylbutyl)piperazin-1-yl]pyrimidin-5-yl]methyl]-4-pyridinyl]methyl]piperidin-4-yl]methyl]-3-methylurea?

The canonical SMILES for 1-[[1-[[2-(3,5-dichlorophenyl)-6-[[2-[4-(3-methylsulfonylbutyl)piperazin-1-yl]pyrimidin-5-yl]methyl]-4-pyridinyl]methyl]piperidin-4-yl]methyl]-3-methylurea is CNC(=O)NCC1CCN(Cc2cc(Cc3cnc(N4CCN(CCC(C)S(C)(=O)=O)CC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1.

What is the InChIKey of 1-[[1-[[2-(3,5-dichlorophenyl)-6-[[2-[4-(3-methylsulfonylbutyl)piperazin-1-yl]pyrimidin-5-yl]methyl]-4-pyridinyl]methyl]piperidin-4-yl]methyl]-3-methylurea?

The InChIKey is UVMZCTGPMFOUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46Cl2N8O3S/c1-24(48(3,46)47)4-7-42-10-12-44(13-11-42)33-38-21-27(22-39-33)15-31-14-26(16-32(41-31)28-17-29(35)19-30(36)18-28)23-43-8-5-25(6-9-43)20-40-34(45)37-2/h14,16-19,21-22,24-25H,4-13,15,20,23H2,1-3H3,(H2,37,40,45).

What are the key properties of 1-[[1-[[2-(3,5-dichlorophenyl)-6-[[2-[4-(3-methylsulfonylbutyl)piperazin-1-yl]pyrimidin-5-yl]methyl]-4-pyridinyl]methyl]piperidin-4-yl]methyl]-3-methylurea?

1-[[1-[[2-(3,5-dichlorophenyl)-6-[[2-[4-(3-methylsulfonylbutyl)piperazin-1-yl]pyrimidin-5-yl]methyl]-4-pyridinyl]methyl]piperidin-4-yl]methyl]-3-methylurea has a molecular weight of 717.77 g/mol, XLogP of 4.52, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-[[2-(3,5-dichlorophenyl)-6-[[2-[4-(3-methylsulfonylbutyl)piperazin-1-yl]pyrimidin-5-yl]methyl]-4-pyridinyl]methyl]piperidin-4-yl]methyl]-3-methylurea is sourced from PubChem (CID 165373356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).