N-[[3-[[[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]methyl]phenyl]methyl]-5-[[2-(1-formamido-1-oxopentan-2-yl)-1,3-dioxoisoindol-4-yl]amino]-2,2,4,4-tetramethylpentanamide

C57H73F2N11O6 — CID 171627612

About N-[[3-[[[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]methyl]phenyl]methyl]-5-[[2-(1-formamido-1-oxopentan-2-yl)-1,3-dioxoisoindol-4-yl]amino]-2,2,4,4-tetramethylpentanamide

N-[[3-[[[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]methyl]phenyl]methyl]-5-[[2-(1-formamido-1-oxopentan-2-yl)-1,3-dioxoisoindol-4-yl]amino]-2,2,4,4-tetramethylpentanamide (PubChem CID 171627612) has the molecular formula C57H73F2N11O6 and a molecular weight of 1046.28 g/mol. Its IUPAC name is N-[[3-[[[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]methyl]phenyl]methyl]-5-[[2-(1-formamido-1-oxopentan-2-yl)-1,3-dioxoisoindol-4-yl]amino]-2,2,4,4-tetramethylpentanamide.

Molecular Properties

• Compound Name: N-[[3-[[[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]methyl]phenyl]methyl]-5-[[2-(1-formamido-1-oxopentan-2-yl)-1,3-dioxoisoindol-4-yl]amino]-2,2,4,4-tetramethylpentanamide
• PubChem CID: 171627612
• Molecular Formula: C57H73F2N11O6
• Molecular Weight: 1046.28 g/mol
• Exact Mass: 1045.57
• IUPAC Name: N-[[3-[[[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]methyl]phenyl]methyl]-5-[[2-(1-formamido-1-oxopentan-2-yl)-1,3-dioxoisoindol-4-yl]amino]-2,2,4,4-tetramethylpentanamide
• SMILES: CCCC(C(=O)NC=O)N1C(=O)c2cccc(NCC(C)(C)CC(C)(C)C(=O)NCc3cccc(CNc4cc(N5CCC6(CC5)CN(c5cc(F)c(CN7CCC(C)(C)CC7)cc5F)CC(=O)N6)ncn4)c3)c2C1=O
• InChI: InChI=1S/C57H73F2N11O6/c1-8-11-44(50(73)65-36-71)70-51(74)40-14-10-15-43(49(40)52(70)75)62-33-55(4,5)32-56(6,7)53(76)61-29-38-13-9-12-37(24-38)28-60-46-27-47(64-35-63-46)68-22-18-57(19-23-68)34-69(31-48(72)66-57)45-26-41(58)39(25-42(45)59)30-67-20-16-54(2,3)17-21-67/h9-10,12-15,24-27,35-36,44,62H,8,11,16-23,28-34H2,1-7H3,(H,61,76)(H,66,72)(H,60,63,64)(H,65,71,73)
• InChIKey: ZSBYXYPTRQGGMM-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 201.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1046.28
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[3-[[[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]methyl]phenyl]methyl]-5-[[2-(1-formamido-1-oxopentan-2-yl)-1,3-dioxoisoindol-4-yl]amino]-2,2,4,4-tetramethylpentanamide?

The IUPAC name of N-[[3-[[[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]methyl]phenyl]methyl]-5-[[2-(1-formamido-1-oxopentan-2-yl)-1,3-dioxoisoindol-4-yl]amino]-2,2,4,4-tetramethylpentanamide (CID 171627612) is N-[[3-[[[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]methyl]phenyl]methyl]-5-[[2-(1-formamido-1-oxopentan-2-yl)-1,3-dioxoisoindol-4-yl]amino]-2,2,4,4-tetramethylpentanamide.

What is the SMILES notation for N-[[3-[[[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]methyl]phenyl]methyl]-5-[[2-(1-formamido-1-oxopentan-2-yl)-1,3-dioxoisoindol-4-yl]amino]-2,2,4,4-tetramethylpentanamide?

The canonical SMILES for N-[[3-[[[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]methyl]phenyl]methyl]-5-[[2-(1-formamido-1-oxopentan-2-yl)-1,3-dioxoisoindol-4-yl]amino]-2,2,4,4-tetramethylpentanamide is CCCC(C(=O)NC=O)N1C(=O)c2cccc(NCC(C)(C)CC(C)(C)C(=O)NCc3cccc(CNc4cc(N5CCC6(CC5)CN(c5cc(F)c(CN7CCC(C)(C)CC7)cc5F)CC(=O)N6)ncn4)c3)c2C1=O.

What is the InChIKey of N-[[3-[[[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]methyl]phenyl]methyl]-5-[[2-(1-formamido-1-oxopentan-2-yl)-1,3-dioxoisoindol-4-yl]amino]-2,2,4,4-tetramethylpentanamide?

The InChIKey is ZSBYXYPTRQGGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H73F2N11O6/c1-8-11-44(50(73)65-36-71)70-51(74)40-14-10-15-43(49(40)52(70)75)62-33-55(4,5)32-56(6,7)53(76)61-29-38-13-9-12-37(24-38)28-60-46-27-47(64-35-63-46)68-22-18-57(19-23-68)34-69(31-48(72)66-57)45-26-41(58)39(25-42(45)59)30-67-20-16-54(2,3)17-21-67/h9-10,12-15,24-27,35-36,44,62H,8,11,16-23,28-34H2,1-7H3,(H,61,76)(H,66,72)(H,60,63,64)(H,65,71,73).

What are the key properties of N-[[3-[[[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]methyl]phenyl]methyl]-5-[[2-(1-formamido-1-oxopentan-2-yl)-1,3-dioxoisoindol-4-yl]amino]-2,2,4,4-tetramethylpentanamide?

N-[[3-[[[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]methyl]phenyl]methyl]-5-[[2-(1-formamido-1-oxopentan-2-yl)-1,3-dioxoisoindol-4-yl]amino]-2,2,4,4-tetramethylpentanamide has a molecular weight of 1046.28 g/mol, XLogP of 7.17, 20 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[[[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]methyl]phenyl]methyl]-5-[[2-(1-formamido-1-oxopentan-2-yl)-1,3-dioxoisoindol-4-yl]amino]-2,2,4,4-tetramethylpentanamide is sourced from PubChem (CID 171627612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).