2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-[4-[[1-[2-methyl-4-[[4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpiperidin-4-yl]methyl]piperazin-1-yl]benzaldehyde

C39H52F3N11O3S — CID 177052113

About 2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-[4-[[1-[2-methyl-4-[[4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpiperidin-4-yl]methyl]piperazin-1-yl]benzaldehyde

2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-[4-[[1-[2-methyl-4-[[4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpiperidin-4-yl]methyl]piperazin-1-yl]benzaldehyde (PubChem CID 177052113) has the molecular formula C39H52F3N11O3S and a molecular weight of 811.98 g/mol. Its IUPAC name is 2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-[4-[[1-[2-methyl-4-[[4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpiperidin-4-yl]methyl]piperazin-1-yl]benzaldehyde.

Molecular Properties

• Compound Name: 2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-[4-[[1-[2-methyl-4-[[4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpiperidin-4-yl]methyl]piperazin-1-yl]benzaldehyde
• PubChem CID: 177052113
• Molecular Formula: C39H52F3N11O3S
• Molecular Weight: 811.98 g/mol
• Exact Mass: 811.39
• IUPAC Name: 2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-[4-[[1-[2-methyl-4-[[4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpiperidin-4-yl]methyl]piperazin-1-yl]benzaldehyde
• SMILES: CC1CC(Nc2ncc(C(F)(F)F)c(-c3cnn(C)c3)n2)CCN1SN1CCC(CN2CCN(c3ccc(C=O)c(CN(C)C4CCC(=O)NC4=O)c3)CC2)CC1
• InChI: InChI=1S/C39H52F3N11O3S/c1-26-18-31(45-38-43-21-33(39(40,41)42)36(47-38)30-20-44-49(3)24-30)10-13-53(26)57-52-11-8-27(9-12-52)22-50-14-16-51(17-15-50)32-5-4-28(25-54)29(19-32)23-48(2)34-6-7-35(55)46-37(34)56/h4-5,19-21,24-27,31,34H,6-18,22-23H2,1-3H3,(H,43,45,47)(H,46,55,56)
• InChIKey: UTEFFGWJKSDDSU-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 135.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.98
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-[4-[[1-[2-methyl-4-[[4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpiperidin-4-yl]methyl]piperazin-1-yl]benzaldehyde?

The IUPAC name of 2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-[4-[[1-[2-methyl-4-[[4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpiperidin-4-yl]methyl]piperazin-1-yl]benzaldehyde (CID 177052113) is 2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-[4-[[1-[2-methyl-4-[[4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpiperidin-4-yl]methyl]piperazin-1-yl]benzaldehyde.

What is the SMILES notation for 2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-[4-[[1-[2-methyl-4-[[4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpiperidin-4-yl]methyl]piperazin-1-yl]benzaldehyde?

The canonical SMILES for 2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-[4-[[1-[2-methyl-4-[[4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpiperidin-4-yl]methyl]piperazin-1-yl]benzaldehyde is CC1CC(Nc2ncc(C(F)(F)F)c(-c3cnn(C)c3)n2)CCN1SN1CCC(CN2CCN(c3ccc(C=O)c(CN(C)C4CCC(=O)NC4=O)c3)CC2)CC1.

What is the InChIKey of 2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-[4-[[1-[2-methyl-4-[[4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpiperidin-4-yl]methyl]piperazin-1-yl]benzaldehyde?

The InChIKey is UTEFFGWJKSDDSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H52F3N11O3S/c1-26-18-31(45-38-43-21-33(39(40,41)42)36(47-38)30-20-44-49(3)24-30)10-13-53(26)57-52-11-8-27(9-12-52)22-50-14-16-51(17-15-50)32-5-4-28(25-54)29(19-32)23-48(2)34-6-7-35(55)46-37(34)56/h4-5,19-21,24-27,31,34H,6-18,22-23H2,1-3H3,(H,43,45,47)(H,46,55,56).

What are the key properties of 2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-[4-[[1-[2-methyl-4-[[4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpiperidin-4-yl]methyl]piperazin-1-yl]benzaldehyde?

2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-[4-[[1-[2-methyl-4-[[4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpiperidin-4-yl]methyl]piperazin-1-yl]benzaldehyde has a molecular weight of 811.98 g/mol, XLogP of 4.31, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-[4-[[1-[2-methyl-4-[[4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfanylpiperidin-4-yl]methyl]piperazin-1-yl]benzaldehyde is sourced from PubChem (CID 177052113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).