N-[[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]methanesulfinamide

C30H37Cl2N7O3S — CID 171498461

About N-[[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]methanesulfinamide

N-[[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]methanesulfinamide (PubChem CID 171498461) has the molecular formula C30H37Cl2N7O3S and a molecular weight of 646.65 g/mol. Its IUPAC name is N-[[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]methanesulfinamide.

Molecular Properties

• Compound Name: N-[[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]methanesulfinamide
• PubChem CID: 171498461
• Molecular Formula: C30H37Cl2N7O3S
• Molecular Weight: 646.65 g/mol
• Exact Mass: 645.21
• IUPAC Name: N-[[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]methanesulfinamide
• SMILES: CS(=O)NCC1CCN(Cc2cc(Oc3cnc(N4CCN(C5COC5)CC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1
• InChI: InChI=1S/C30H37Cl2N7O3S/c1-43(40)35-15-21-2-4-37(5-3-21)18-22-10-28(23-12-24(31)14-25(32)13-23)36-29(11-22)42-27-16-33-30(34-17-27)39-8-6-38(7-9-39)26-19-41-20-26/h10-14,16-17,21,26,35H,2-9,15,18-20H2,1H3
• InChIKey: WUKWMGHBIJPGEE-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 95.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.65
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]methanesulfinamide (CID 171498461) is N-[[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]methanesulfinamide.

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

The canonical SMILES for N-[[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]methanesulfinamide is CS(=O)NCC1CCN(Cc2cc(Oc3cnc(N4CCN(C5COC5)CC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1.

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

The InChIKey is WUKWMGHBIJPGEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37Cl2N7O3S/c1-43(40)35-15-21-2-4-37(5-3-21)18-22-10-28(23-12-24(31)14-25(32)13-23)36-29(11-22)42-27-16-33-30(34-17-27)39-8-6-38(7-9-39)26-19-41-20-26/h10-14,16-17,21,26,35H,2-9,15,18-20H2,1H3.

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

N-[[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]methanesulfinamide has a molecular weight of 646.65 g/mol, XLogP of 4.25, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]methanesulfinamide is sourced from PubChem (CID 171498461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).