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]propylcarbamic acid

C30H42F2N8O3 — CID 170336315

About 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]propylcarbamic acid

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]propylcarbamic acid (PubChem CID 170336315) has the molecular formula C30H42F2N8O3 and a molecular weight of 600.72 g/mol. Its IUPAC name is 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]propylcarbamic acid.

Molecular Properties

• Compound Name: 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]propylcarbamic acid
• PubChem CID: 170336315
• Molecular Formula: C30H42F2N8O3
• Molecular Weight: 600.72 g/mol
• Exact Mass: 600.33
• IUPAC Name: 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]propylcarbamic acid
• SMILES: CC1(C)CCN(Cc2cc(F)c(N3CC(=O)NC4(CCN(c5cc(NCCCNC(=O)O)ncn5)CC4)C3)cc2F)CC1
• InChI: InChI=1S/C30H42F2N8O3/c1-29(2)4-10-38(11-5-29)17-21-14-23(32)24(15-22(21)31)40-18-27(41)37-30(19-40)6-12-39(13-7-30)26-16-25(35-20-36-26)33-8-3-9-34-28(42)43/h14-16,20,34H,3-13,17-19H2,1-2H3,(H,37,41)(H,42,43)(H,33,35,36)
• InChIKey: RCBJHUZHYUIFPG-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 125.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.72
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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]propylcarbamic acid?

The IUPAC name of 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]propylcarbamic acid (CID 170336315) is 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]propylcarbamic acid.

What is the SMILES notation for 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]propylcarbamic acid?

The canonical SMILES for 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]propylcarbamic acid is CC1(C)CCN(Cc2cc(F)c(N3CC(=O)NC4(CCN(c5cc(NCCCNC(=O)O)ncn5)CC4)C3)cc2F)CC1.

What is the InChIKey of 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]propylcarbamic acid?

The InChIKey is RCBJHUZHYUIFPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42F2N8O3/c1-29(2)4-10-38(11-5-29)17-21-14-23(32)24(15-22(21)31)40-18-27(41)37-30(19-40)6-12-39(13-7-30)26-16-25(35-20-36-26)33-8-3-9-34-28(42)43/h14-16,20,34H,3-13,17-19H2,1-2H3,(H,37,41)(H,42,43)(H,33,35,36).

What are the key properties of 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]propylcarbamic acid?

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]propylcarbamic acid has a molecular weight of 600.72 g/mol, XLogP of 3.42, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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]propylcarbamic acid is sourced from PubChem (CID 170336315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).