N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-7-[4-[4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]heptanamide

C45H53F3N12O7S — CID 177375307

About N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-7-[4-[4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]heptanamide

N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-7-[4-[4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]heptanamide (PubChem CID 177375307) has the molecular formula C45H53F3N12O7S and a molecular weight of 963.06 g/mol. Its IUPAC name is N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-7-[4-[4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]heptanamide.

Molecular Properties

• Compound Name: N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-7-[4-[4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]heptanamide
• PubChem CID: 177375307
• Molecular Formula: C45H53F3N12O7S
• Molecular Weight: 963.06 g/mol
• Exact Mass: 962.38
• IUPAC Name: N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-7-[4-[4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]heptanamide
• SMILES: CN(c1ncccc1CNc1nc(Nc2ccc(N3CCN(CCCCCCC(=O)NCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2)ncc1C(F)(F)F)S(C)(=O)=O
• InChI: InChI=1S/C45H53F3N12O7S/c1-57(68(2,66)67)40-29(9-8-19-51-40)27-52-39-33(45(46,47)48)28-53-44(56-39)54-30-13-15-31(16-14-30)59-25-23-58(24-26-59)22-6-4-3-5-12-36(61)50-21-20-49-34-11-7-10-32-38(34)43(65)60(42(32)64)35-17-18-37(62)55-41(35)63/h7-11,13-16,19,28,35,49H,3-6,12,17-18,20-27H2,1-2H3,(H,50,61)(H,55,62,63)(H2,52,53,54,56)
• InChIKey: JSYSEJGRVVIEFF-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 231.27 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	963.06
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', '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 N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-7-[4-[4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]heptanamide?

The IUPAC name of N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-7-[4-[4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]heptanamide (CID 177375307) is N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-7-[4-[4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]heptanamide.

What is the SMILES notation for N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-7-[4-[4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]heptanamide?

The canonical SMILES for N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-7-[4-[4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]heptanamide is CN(c1ncccc1CNc1nc(Nc2ccc(N3CCN(CCCCCCC(=O)NCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2)ncc1C(F)(F)F)S(C)(=O)=O.

What is the InChIKey of N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-7-[4-[4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]heptanamide?

The InChIKey is JSYSEJGRVVIEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H53F3N12O7S/c1-57(68(2,66)67)40-29(9-8-19-51-40)27-52-39-33(45(46,47)48)28-53-44(56-39)54-30-13-15-31(16-14-30)59-25-23-58(24-26-59)22-6-4-3-5-12-36(61)50-21-20-49-34-11-7-10-32-38(34)43(65)60(42(32)64)35-17-18-37(62)55-41(35)63/h7-11,13-16,19,28,35,49H,3-6,12,17-18,20-27H2,1-2H3,(H,50,61)(H,55,62,63)(H2,52,53,54,56).

What are the key properties of N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-7-[4-[4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]heptanamide?

N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-7-[4-[4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]heptanamide has a molecular weight of 963.06 g/mol, XLogP of 4.34, 20 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-7-[4-[4-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]heptanamide is sourced from PubChem (CID 177375307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).