2-[[6-[4-[5-[5-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-oxopentyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbaldehyde

C34H41N9O4S — CID 168902242

About 2-[[6-[4-[5-[5-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-oxopentyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbaldehyde

2-[[6-[4-[5-[5-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-oxopentyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbaldehyde (PubChem CID 168902242) has the molecular formula C34H41N9O4S and a molecular weight of 671.83 g/mol. Its IUPAC name is 2-[[6-[4-[5-[5-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-oxopentyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbaldehyde.

Molecular Properties

• Compound Name: 2-[[6-[4-[5-[5-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-oxopentyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbaldehyde
• PubChem CID: 168902242
• Molecular Formula: C34H41N9O4S
• Molecular Weight: 671.83 g/mol
• Exact Mass: 671.30
• IUPAC Name: 2-[[6-[4-[5-[5-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-oxopentyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbaldehyde
• SMILES: Cc1nc(Nc2ncc(C=O)s2)cc(N2CCN(CCCCC(=O)N3CC4CC3CN4c3ccc(C4CCC(=O)NC4=O)cc3)CC2)n1
• InChI: InChI=1S/C34H41N9O4S/c1-22-36-29(38-34-35-18-27(21-44)48-34)17-30(37-22)41-14-12-40(13-15-41)11-3-2-4-32(46)43-20-25-16-26(43)19-42(25)24-7-5-23(6-8-24)28-9-10-31(45)39-33(28)47/h5-8,17-18,21,25-26,28H,2-4,9-16,19-20H2,1H3,(H,39,45,47)(H,35,36,37,38)
• InChIKey: HYMLCNFCISRQCM-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 143.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.83
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[4-[5-[5-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-oxopentyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbaldehyde?

The IUPAC name of 2-[[6-[4-[5-[5-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-oxopentyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbaldehyde (CID 168902242) is 2-[[6-[4-[5-[5-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-oxopentyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbaldehyde.

What is the SMILES notation for 2-[[6-[4-[5-[5-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-oxopentyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbaldehyde?

The canonical SMILES for 2-[[6-[4-[5-[5-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-oxopentyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbaldehyde is Cc1nc(Nc2ncc(C=O)s2)cc(N2CCN(CCCCC(=O)N3CC4CC3CN4c3ccc(C4CCC(=O)NC4=O)cc3)CC2)n1.

What is the InChIKey of 2-[[6-[4-[5-[5-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-oxopentyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbaldehyde?

The InChIKey is HYMLCNFCISRQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N9O4S/c1-22-36-29(38-34-35-18-27(21-44)48-34)17-30(37-22)41-14-12-40(13-15-41)11-3-2-4-32(46)43-20-25-16-26(43)19-42(25)24-7-5-23(6-8-24)28-9-10-31(45)39-33(28)47/h5-8,17-18,21,25-26,28H,2-4,9-16,19-20H2,1H3,(H,39,45,47)(H,35,36,37,38).

What are the key properties of 2-[[6-[4-[5-[5-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-oxopentyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbaldehyde?

2-[[6-[4-[5-[5-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-oxopentyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbaldehyde has a molecular weight of 671.83 g/mol, XLogP of 3.10, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[4-[5-[5-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-oxopentyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 168902242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).