9-[6-[[1-(2-aminoacetyl)piperidin-4-yl]methylamino]pyrimidin-4-yl]-4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-1,4,9-triazaspiro[5.5]undecan-2-one

C34H49F2N9O2 — CID 171627790

About 9-[6-[[1-(2-aminoacetyl)piperidin-4-yl]methylamino]pyrimidin-4-yl]-4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-1,4,9-triazaspiro[5.5]undecan-2-one

9-[6-[[1-(2-aminoacetyl)piperidin-4-yl]methylamino]pyrimidin-4-yl]-4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-1,4,9-triazaspiro[5.5]undecan-2-one (PubChem CID 171627790) has the molecular formula C34H49F2N9O2 and a molecular weight of 653.82 g/mol. Its IUPAC name is 9-[6-[[1-(2-aminoacetyl)piperidin-4-yl]methylamino]pyrimidin-4-yl]-4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-1,4,9-triazaspiro[5.5]undecan-2-one.

Molecular Properties

• Compound Name: 9-[6-[[1-(2-aminoacetyl)piperidin-4-yl]methylamino]pyrimidin-4-yl]-4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-1,4,9-triazaspiro[5.5]undecan-2-one
• PubChem CID: 171627790
• Molecular Formula: C34H49F2N9O2
• Molecular Weight: 653.82 g/mol
• Exact Mass: 653.40
• IUPAC Name: 9-[6-[[1-(2-aminoacetyl)piperidin-4-yl]methylamino]pyrimidin-4-yl]-4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-1,4,9-triazaspiro[5.5]undecan-2-one
• SMILES: CC1(C)CCN(Cc2cc(F)c(N3CC(=O)NC4(CCN(c5cc(NCC6CCN(C(=O)CN)CC6)ncn5)CC4)C3)cc2F)CC1
• InChI: InChI=1S/C34H49F2N9O2/c1-33(2)5-11-42(12-6-33)20-25-15-27(36)28(16-26(25)35)45-21-31(46)41-34(22-45)7-13-43(14-8-34)30-17-29(39-23-40-30)38-19-24-3-9-44(10-4-24)32(47)18-37/h15-17,23-24H,3-14,18-22,37H2,1-2H3,(H,41,46)(H,38,39,40)
• InChIKey: GRMVFYAOJWIDLD-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 122.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.82
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[6-[[1-(2-aminoacetyl)piperidin-4-yl]methylamino]pyrimidin-4-yl]-4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-1,4,9-triazaspiro[5.5]undecan-2-one?

The IUPAC name of 9-[6-[[1-(2-aminoacetyl)piperidin-4-yl]methylamino]pyrimidin-4-yl]-4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-1,4,9-triazaspiro[5.5]undecan-2-one (CID 171627790) is 9-[6-[[1-(2-aminoacetyl)piperidin-4-yl]methylamino]pyrimidin-4-yl]-4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-1,4,9-triazaspiro[5.5]undecan-2-one.

What is the SMILES notation for 9-[6-[[1-(2-aminoacetyl)piperidin-4-yl]methylamino]pyrimidin-4-yl]-4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-1,4,9-triazaspiro[5.5]undecan-2-one?

The canonical SMILES for 9-[6-[[1-(2-aminoacetyl)piperidin-4-yl]methylamino]pyrimidin-4-yl]-4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-1,4,9-triazaspiro[5.5]undecan-2-one is CC1(C)CCN(Cc2cc(F)c(N3CC(=O)NC4(CCN(c5cc(NCC6CCN(C(=O)CN)CC6)ncn5)CC4)C3)cc2F)CC1.

What is the InChIKey of 9-[6-[[1-(2-aminoacetyl)piperidin-4-yl]methylamino]pyrimidin-4-yl]-4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-1,4,9-triazaspiro[5.5]undecan-2-one?

The InChIKey is GRMVFYAOJWIDLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49F2N9O2/c1-33(2)5-11-42(12-6-33)20-25-15-27(36)28(16-26(25)35)45-21-31(46)41-34(22-45)7-13-43(14-8-34)30-17-29(39-23-40-30)38-19-24-3-9-44(10-4-24)32(47)18-37/h15-17,23-24H,3-14,18-22,37H2,1-2H3,(H,41,46)(H,38,39,40).

What are the key properties of 9-[6-[[1-(2-aminoacetyl)piperidin-4-yl]methylamino]pyrimidin-4-yl]-4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-1,4,9-triazaspiro[5.5]undecan-2-one?

9-[6-[[1-(2-aminoacetyl)piperidin-4-yl]methylamino]pyrimidin-4-yl]-4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-1,4,9-triazaspiro[5.5]undecan-2-one has a molecular weight of 653.82 g/mol, XLogP of 2.96, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[6-[[1-(2-aminoacetyl)piperidin-4-yl]methylamino]pyrimidin-4-yl]-4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-1,4,9-triazaspiro[5.5]undecan-2-one is sourced from PubChem (CID 171627790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).