2-[2-[2-[2-[amino-[(E)-2-amino-2-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]ethenyl]amino]ethoxy]ethoxy]ethylamino]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-6-methylbenzamide

C48H65F2N13O7 — CID 177194743

About 2-[2-[2-[2-[amino-[(E)-2-amino-2-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]ethenyl]amino]ethoxy]ethoxy]ethylamino]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-6-methylbenzamide

2-[2-[2-[2-[amino-[(E)-2-amino-2-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]ethenyl]amino]ethoxy]ethoxy]ethylamino]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-6-methylbenzamide (PubChem CID 177194743) has the molecular formula C48H65F2N13O7 and a molecular weight of 974.13 g/mol. Its IUPAC name is 2-[2-[2-[2-[amino-[(E)-2-amino-2-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]ethenyl]amino]ethoxy]ethoxy]ethylamino]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-6-methylbenzamide.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[amino-[(E)-2-amino-2-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]ethenyl]amino]ethoxy]ethoxy]ethylamino]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-6-methylbenzamide
• PubChem CID: 177194743
• Molecular Formula: C48H65F2N13O7
• Molecular Weight: 974.13 g/mol
• Exact Mass: 973.51
• IUPAC Name: 2-[2-[2-[2-[amino-[(E)-2-amino-2-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]ethenyl]amino]ethoxy]ethoxy]ethylamino]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-6-methylbenzamide
• SMILES: Cc1cccc(NCCOCCOCCN(N)/C=C(\N)Nc2cc(N3CCC4(CC3)CN(c3cc(F)c(CN5CCC(C)(C)CC5)cc3F)CC(=O)N4)ncn2)c1C(=O)N(C=O)C1CCC(=O)NC1=O
• InChI: InChI=1S/C48H65F2N13O7/c1-32-5-4-6-36(44(32)46(68)63(31-64)37-7-8-42(65)57-45(37)67)53-13-19-69-21-22-70-20-18-62(52)27-39(51)56-40-25-41(55-30-54-40)60-16-11-48(12-17-60)29-61(28-43(66)58-48)38-24-34(49)33(23-35(38)50)26-59-14-9-47(2,3)10-15-59/h4-6,23-25,27,30-31,37,53H,7-22,26,28-29,51-52H2,1-3H3,(H,58,66)(H,54,55,56)(H,57,65,67)/b39-27+
• InChIKey: AIQXBBBFSAZASX-XOKHWMEBSA-N
• XLogP: 2.55
• TPSA: 245.95 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 20
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	974.13
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[amino-[(E)-2-amino-2-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]ethenyl]amino]ethoxy]ethoxy]ethylamino]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-6-methylbenzamide?

The IUPAC name of 2-[2-[2-[2-[amino-[(E)-2-amino-2-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]ethenyl]amino]ethoxy]ethoxy]ethylamino]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-6-methylbenzamide (CID 177194743) is 2-[2-[2-[2-[amino-[(E)-2-amino-2-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]ethenyl]amino]ethoxy]ethoxy]ethylamino]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-6-methylbenzamide.

What is the SMILES notation for 2-[2-[2-[2-[amino-[(E)-2-amino-2-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]ethenyl]amino]ethoxy]ethoxy]ethylamino]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-6-methylbenzamide?

The canonical SMILES for 2-[2-[2-[2-[amino-[(E)-2-amino-2-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]ethenyl]amino]ethoxy]ethoxy]ethylamino]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-6-methylbenzamide is Cc1cccc(NCCOCCOCCN(N)/C=C(\N)Nc2cc(N3CCC4(CC3)CN(c3cc(F)c(CN5CCC(C)(C)CC5)cc3F)CC(=O)N4)ncn2)c1C(=O)N(C=O)C1CCC(=O)NC1=O.

What is the InChIKey of 2-[2-[2-[2-[amino-[(E)-2-amino-2-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]ethenyl]amino]ethoxy]ethoxy]ethylamino]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-6-methylbenzamide?

The InChIKey is AIQXBBBFSAZASX-XOKHWMEBSA-N. The full InChI is InChI=1S/C48H65F2N13O7/c1-32-5-4-6-36(44(32)46(68)63(31-64)37-7-8-42(65)57-45(37)67)53-13-19-69-21-22-70-20-18-62(52)27-39(51)56-40-25-41(55-30-54-40)60-16-11-48(12-17-60)29-61(28-43(66)58-48)38-24-34(49)33(23-35(38)50)26-59-14-9-47(2,3)10-15-59/h4-6,23-25,27,30-31,37,53H,7-22,26,28-29,51-52H2,1-3H3,(H,58,66)(H,54,55,56)(H,57,65,67)/b39-27+.

What are the key properties of 2-[2-[2-[2-[amino-[(E)-2-amino-2-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]ethenyl]amino]ethoxy]ethoxy]ethylamino]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-6-methylbenzamide?

2-[2-[2-[2-[amino-[(E)-2-amino-2-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]ethenyl]amino]ethoxy]ethoxy]ethylamino]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-6-methylbenzamide has a molecular weight of 974.13 g/mol, XLogP of 2.55, 20 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[amino-[(E)-2-amino-2-[[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]ethenyl]amino]ethoxy]ethoxy]ethylamino]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-6-methylbenzamide is sourced from PubChem (CID 177194743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).