1-[[2,5-difluoro-4-[9-[6-(methylamino)pyrimidin-4-yl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-4-yl]phenyl]methyl]-N-[2-[(3,3-dimethyl-1-oxobutan-2-yl)amino]-2-oxoethyl]peroxy-4-methylpiperidine-4-carboxamide

C35H49F2N9O6 — CID 177194610

About 1-[[2,5-difluoro-4-[9-[6-(methylamino)pyrimidin-4-yl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-4-yl]phenyl]methyl]-N-[2-[(3,3-dimethyl-1-oxobutan-2-yl)amino]-2-oxoethyl]peroxy-4-methylpiperidine-4-carboxamide

1-[[2,5-difluoro-4-[9-[6-(methylamino)pyrimidin-4-yl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-4-yl]phenyl]methyl]-N-[2-[(3,3-dimethyl-1-oxobutan-2-yl)amino]-2-oxoethyl]peroxy-4-methylpiperidine-4-carboxamide (PubChem CID 177194610) has the molecular formula C35H49F2N9O6 and a molecular weight of 729.83 g/mol. Its IUPAC name is 1-[[2,5-difluoro-4-[9-[6-(methylamino)pyrimidin-4-yl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-4-yl]phenyl]methyl]-N-[2-[(3,3-dimethyl-1-oxobutan-2-yl)amino]-2-oxoethyl]peroxy-4-methylpiperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[[2,5-difluoro-4-[9-[6-(methylamino)pyrimidin-4-yl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-4-yl]phenyl]methyl]-N-[2-[(3,3-dimethyl-1-oxobutan-2-yl)amino]-2-oxoethyl]peroxy-4-methylpiperidine-4-carboxamide
• PubChem CID: 177194610
• Molecular Formula: C35H49F2N9O6
• Molecular Weight: 729.83 g/mol
• Exact Mass: 729.38
• IUPAC Name: 1-[[2,5-difluoro-4-[9-[6-(methylamino)pyrimidin-4-yl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-4-yl]phenyl]methyl]-N-[2-[(3,3-dimethyl-1-oxobutan-2-yl)amino]-2-oxoethyl]peroxy-4-methylpiperidine-4-carboxamide
• SMILES: CNc1cc(N2CCC3(CC2)CN(c2cc(F)c(CN4CCC(C)(C(=O)NOOCC(=O)NC(C=O)C(C)(C)C)CC4)cc2F)CC(=O)N3)ncn1
• InChI: InChI=1S/C35H49F2N9O6/c1-33(2,3)27(19-47)41-31(49)20-51-52-43-32(50)34(4)6-10-44(11-7-34)17-23-14-25(37)26(15-24(23)36)46-18-30(48)42-35(21-46)8-12-45(13-9-35)29-16-28(38-5)39-22-40-29/h14-16,19,22,27H,6-13,17-18,20-21H2,1-5H3,(H,41,49)(H,42,48)(H,43,50)(H,38,39,40)
• InChIKey: PBKIUWZXKXGQSU-UHFFFAOYSA-N
• XLogP: 2.08
• TPSA: 170.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.83
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[2,5-difluoro-4-[9-[6-(methylamino)pyrimidin-4-yl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-4-yl]phenyl]methyl]-N-[2-[(3,3-dimethyl-1-oxobutan-2-yl)amino]-2-oxoethyl]peroxy-4-methylpiperidine-4-carboxamide?

The IUPAC name of 1-[[2,5-difluoro-4-[9-[6-(methylamino)pyrimidin-4-yl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-4-yl]phenyl]methyl]-N-[2-[(3,3-dimethyl-1-oxobutan-2-yl)amino]-2-oxoethyl]peroxy-4-methylpiperidine-4-carboxamide (CID 177194610) is 1-[[2,5-difluoro-4-[9-[6-(methylamino)pyrimidin-4-yl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-4-yl]phenyl]methyl]-N-[2-[(3,3-dimethyl-1-oxobutan-2-yl)amino]-2-oxoethyl]peroxy-4-methylpiperidine-4-carboxamide.

What is the SMILES notation for 1-[[2,5-difluoro-4-[9-[6-(methylamino)pyrimidin-4-yl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-4-yl]phenyl]methyl]-N-[2-[(3,3-dimethyl-1-oxobutan-2-yl)amino]-2-oxoethyl]peroxy-4-methylpiperidine-4-carboxamide?

The canonical SMILES for 1-[[2,5-difluoro-4-[9-[6-(methylamino)pyrimidin-4-yl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-4-yl]phenyl]methyl]-N-[2-[(3,3-dimethyl-1-oxobutan-2-yl)amino]-2-oxoethyl]peroxy-4-methylpiperidine-4-carboxamide is CNc1cc(N2CCC3(CC2)CN(c2cc(F)c(CN4CCC(C)(C(=O)NOOCC(=O)NC(C=O)C(C)(C)C)CC4)cc2F)CC(=O)N3)ncn1.

What is the InChIKey of 1-[[2,5-difluoro-4-[9-[6-(methylamino)pyrimidin-4-yl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-4-yl]phenyl]methyl]-N-[2-[(3,3-dimethyl-1-oxobutan-2-yl)amino]-2-oxoethyl]peroxy-4-methylpiperidine-4-carboxamide?

The InChIKey is PBKIUWZXKXGQSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49F2N9O6/c1-33(2,3)27(19-47)41-31(49)20-51-52-43-32(50)34(4)6-10-44(11-7-34)17-23-14-25(37)26(15-24(23)36)46-18-30(48)42-35(21-46)8-12-45(13-9-35)29-16-28(38-5)39-22-40-29/h14-16,19,22,27H,6-13,17-18,20-21H2,1-5H3,(H,41,49)(H,42,48)(H,43,50)(H,38,39,40).

What are the key properties of 1-[[2,5-difluoro-4-[9-[6-(methylamino)pyrimidin-4-yl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-4-yl]phenyl]methyl]-N-[2-[(3,3-dimethyl-1-oxobutan-2-yl)amino]-2-oxoethyl]peroxy-4-methylpiperidine-4-carboxamide?

1-[[2,5-difluoro-4-[9-[6-(methylamino)pyrimidin-4-yl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-4-yl]phenyl]methyl]-N-[2-[(3,3-dimethyl-1-oxobutan-2-yl)amino]-2-oxoethyl]peroxy-4-methylpiperidine-4-carboxamide has a molecular weight of 729.83 g/mol, XLogP of 2.08, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2,5-difluoro-4-[9-[6-(methylamino)pyrimidin-4-yl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-4-yl]phenyl]methyl]-N-[2-[(3,3-dimethyl-1-oxobutan-2-yl)amino]-2-oxoethyl]peroxy-4-methylpiperidine-4-carboxamide is sourced from PubChem (CID 177194610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).