[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]methylcarbamic acid

C35H44F2N8O3 — CID 170336320

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]methyl]phenyl]methylcarbamic 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]methyl]phenyl]methylcarbamic acid (PubChem CID 170336320) has the molecular formula C35H44F2N8O3 and a molecular weight of 662.79 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]methyl]phenyl]methylcarbamic 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]methyl]phenyl]methylcarbamic acid
• PubChem CID: 170336320
• Molecular Formula: C35H44F2N8O3
• Molecular Weight: 662.79 g/mol
• Exact Mass: 662.35
• 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]methyl]phenyl]methylcarbamic acid
• SMILES: CC1(C)CCN(Cc2cc(F)c(N3CC(=O)NC4(CCN(c5cc(NCc6cccc(CNC(=O)O)c6)ncn5)CC4)C3)cc2F)CC1
• InChI: InChI=1S/C35H44F2N8O3/c1-34(2)6-10-43(11-7-34)20-26-15-28(37)29(16-27(26)36)45-21-32(46)42-35(22-45)8-12-44(13-9-35)31-17-30(40-23-41-31)38-18-24-4-3-5-25(14-24)19-39-33(47)48/h3-5,14-17,23,39H,6-13,18-22H2,1-2H3,(H,42,46)(H,47,48)(H,38,40,41)
• InChIKey: LZFXPKLAZUKVHI-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 125.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	662.79
LogP ≤ 5	4.73
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'}

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]methyl]phenyl]methylcarbamic 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]methyl]phenyl]methylcarbamic acid (CID 170336320) 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]methyl]phenyl]methylcarbamic 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]methyl]phenyl]methylcarbamic 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]methyl]phenyl]methylcarbamic acid is CC1(C)CCN(Cc2cc(F)c(N3CC(=O)NC4(CCN(c5cc(NCc6cccc(CNC(=O)O)c6)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]methyl]phenyl]methylcarbamic acid?

The InChIKey is LZFXPKLAZUKVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44F2N8O3/c1-34(2)6-10-43(11-7-34)20-26-15-28(37)29(16-27(26)36)45-21-32(46)42-35(22-45)8-12-44(13-9-35)31-17-30(40-23-41-31)38-18-24-4-3-5-25(14-24)19-39-33(47)48/h3-5,14-17,23,39H,6-13,18-22H2,1-2H3,(H,42,46)(H,47,48)(H,38,40,41).

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]methyl]phenyl]methylcarbamic 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]methyl]phenyl]methylcarbamic acid has a molecular weight of 662.79 g/mol, XLogP of 4.73, 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]methyl]phenyl]methylcarbamic acid is sourced from PubChem (CID 170336320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).