3-[7-[2-[4-[3-[[6-[4-[4-[[4-[[4-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]-6-[2-[2-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethyl]piperazin-1-yl]ethoxy]ethylamino]pyrimidin-2-yl]methyl]-4-methylpiperidin-1-yl]methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]propyl]piperazin-1-yl]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C97H128F4N24O9 — CID 174280880

About 3-[7-[2-[4-[3-[[6-[4-[4-[[4-[[4-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]-6-[2-[2-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethyl]piperazin-1-yl]ethoxy]ethylamino]pyrimidin-2-yl]methyl]-4-methylpiperidin-1-yl]methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]propyl]piperazin-1-yl]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[2-[4-[3-[[6-[4-[4-[[4-[[4-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]-6-[2-[2-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethyl]piperazin-1-yl]ethoxy]ethylamino]pyrimidin-2-yl]methyl]-4-methylpiperidin-1-yl]methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]propyl]piperazin-1-yl]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 174280880) has the molecular formula C97H128F4N24O9 and a molecular weight of 1850.24 g/mol. Its IUPAC name is 3-[7-[2-[4-[3-[[6-[4-[4-[[4-[[4-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]-6-[2-[2-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethyl]piperazin-1-yl]ethoxy]ethylamino]pyrimidin-2-yl]methyl]-4-methylpiperidin-1-yl]methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]propyl]piperazin-1-yl]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[2-[4-[3-[[6-[4-[4-[[4-[[4-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]-6-[2-[2-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethyl]piperazin-1-yl]ethoxy]ethylamino]pyrimidin-2-yl]methyl]-4-methylpiperidin-1-yl]methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]propyl]piperazin-1-yl]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 174280880
• Molecular Formula: C97H128F4N24O9
• Molecular Weight: 1850.24 g/mol
• Exact Mass: 1849.02
• IUPAC Name: 3-[7-[2-[4-[3-[[6-[4-[4-[[4-[[4-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]-6-[2-[2-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethyl]piperazin-1-yl]ethoxy]ethylamino]pyrimidin-2-yl]methyl]-4-methylpiperidin-1-yl]methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]propyl]piperazin-1-yl]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CC1(C)CCN(Cc2cc(F)c(N3CC(=O)NC4(CCN(c5cc(NCCOCCN6CCN(CCNc7cccc8c7CN(C7CCC(=O)NC7=O)C8=O)CC6)nc(CC6(C)CCN(Cc7cc(F)c(N8CC(=O)NC9(CCN(c%10cc(NCCCN%11CCN(CCNc%12cccc%13c%12CN(C%12CCC(=O)NC%12=O)C%13=O)CC%11)ncn%10)CC9)C8)cc7F)CC6)n5)CC4)C3)cc2F)CC1
• InChI: InChI=1S/C97H128F4N24O9/c1-94(2)15-28-118(29-16-94)56-65-49-73(100)79(51-71(65)98)123-61-89(129)113-97(63-123)21-34-121(35-22-97)85-54-82(105-26-47-134-48-46-117-44-42-116(43-45-117)37-25-103-76-10-5-8-68-70(76)59-125(93(68)133)78-12-14-87(127)111-91(78)131)108-83(109-85)55-95(3)17-30-119(31-18-95)57-66-50-74(101)80(52-72(66)99)122-60-88(128)112-96(62-122)19-32-120(33-20-96)84-53-81(106-64-107-84)104-23-6-27-114-38-40-115(41-39-114)36-24-102-75-9-4-7-67-69(75)58-124(92(67)132)77-11-13-86(126)110-90(77)130/h4-5,7-10,49-54,64,77-78,102-103H,6,11-48,55-63H2,1-3H3,(H,112,128)(H,113,129)(H,104,106,107)(H,105,108,109)(H,110,126,130)(H,111,127,131)
• InChIKey: QPNBSNPAPINKHG-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 332.47 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 27
• Rotatable Bonds: 32
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1850.24
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', '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 3-[7-[2-[4-[3-[[6-[4-[4-[[4-[[4-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]-6-[2-[2-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethyl]piperazin-1-yl]ethoxy]ethylamino]pyrimidin-2-yl]methyl]-4-methylpiperidin-1-yl]methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]propyl]piperazin-1-yl]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[2-[4-[3-[[6-[4-[4-[[4-[[4-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]-6-[2-[2-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethyl]piperazin-1-yl]ethoxy]ethylamino]pyrimidin-2-yl]methyl]-4-methylpiperidin-1-yl]methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]propyl]piperazin-1-yl]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 174280880) is 3-[7-[2-[4-[3-[[6-[4-[4-[[4-[[4-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]-6-[2-[2-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethyl]piperazin-1-yl]ethoxy]ethylamino]pyrimidin-2-yl]methyl]-4-methylpiperidin-1-yl]methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]propyl]piperazin-1-yl]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[2-[4-[3-[[6-[4-[4-[[4-[[4-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]-6-[2-[2-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethyl]piperazin-1-yl]ethoxy]ethylamino]pyrimidin-2-yl]methyl]-4-methylpiperidin-1-yl]methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]propyl]piperazin-1-yl]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[2-[4-[3-[[6-[4-[4-[[4-[[4-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]-6-[2-[2-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethyl]piperazin-1-yl]ethoxy]ethylamino]pyrimidin-2-yl]methyl]-4-methylpiperidin-1-yl]methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]propyl]piperazin-1-yl]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC1(C)CCN(Cc2cc(F)c(N3CC(=O)NC4(CCN(c5cc(NCCOCCN6CCN(CCNc7cccc8c7CN(C7CCC(=O)NC7=O)C8=O)CC6)nc(CC6(C)CCN(Cc7cc(F)c(N8CC(=O)NC9(CCN(c%10cc(NCCCN%11CCN(CCNc%12cccc%13c%12CN(C%12CCC(=O)NC%12=O)C%13=O)CC%11)ncn%10)CC9)C8)cc7F)CC6)n5)CC4)C3)cc2F)CC1.

What is the InChIKey of 3-[7-[2-[4-[3-[[6-[4-[4-[[4-[[4-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]-6-[2-[2-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethyl]piperazin-1-yl]ethoxy]ethylamino]pyrimidin-2-yl]methyl]-4-methylpiperidin-1-yl]methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]propyl]piperazin-1-yl]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is QPNBSNPAPINKHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C97H128F4N24O9/c1-94(2)15-28-118(29-16-94)56-65-49-73(100)79(51-71(65)98)123-61-89(129)113-97(63-123)21-34-121(35-22-97)85-54-82(105-26-47-134-48-46-117-44-42-116(43-45-117)37-25-103-76-10-5-8-68-70(76)59-125(93(68)133)78-12-14-87(127)111-91(78)131)108-83(109-85)55-95(3)17-30-119(31-18-95)57-66-50-74(101)80(52-72(66)99)122-60-88(128)112-96(62-122)19-32-120(33-20-96)84-53-81(106-64-107-84)104-23-6-27-114-38-40-115(41-39-114)36-24-102-75-9-4-7-67-69(75)58-124(92(67)132)77-11-13-86(126)110-90(77)130/h4-5,7-10,49-54,64,77-78,102-103H,6,11-48,55-63H2,1-3H3,(H,112,128)(H,113,129)(H,104,106,107)(H,105,108,109)(H,110,126,130)(H,111,127,131).

What are the key properties of 3-[7-[2-[4-[3-[[6-[4-[4-[[4-[[4-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]-6-[2-[2-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethyl]piperazin-1-yl]ethoxy]ethylamino]pyrimidin-2-yl]methyl]-4-methylpiperidin-1-yl]methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]propyl]piperazin-1-yl]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[2-[4-[3-[[6-[4-[4-[[4-[[4-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]-6-[2-[2-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethyl]piperazin-1-yl]ethoxy]ethylamino]pyrimidin-2-yl]methyl]-4-methylpiperidin-1-yl]methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]propyl]piperazin-1-yl]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 1850.24 g/mol, XLogP of 6.45, 32 rotatable bonds, 8 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[2-[4-[3-[[6-[4-[4-[[4-[[4-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]-6-[2-[2-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethyl]piperazin-1-yl]ethoxy]ethylamino]pyrimidin-2-yl]methyl]-4-methylpiperidin-1-yl]methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]amino]propyl]piperazin-1-yl]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 174280880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).