tert-butyl 4-[[[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]piperidine-1-carboxylate

C37H54F2N8O3 — CID 170336321

About tert-butyl 4-[[[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]piperidine-1-carboxylate

tert-butyl 4-[[[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]piperidine-1-carboxylate (PubChem CID 170336321) has the molecular formula C37H54F2N8O3 and a molecular weight of 696.89 g/mol. Its IUPAC name is tert-butyl 4-[[[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]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[[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]piperidine-1-carboxylate
• PubChem CID: 170336321
• Molecular Formula: C37H54F2N8O3
• Molecular Weight: 696.89 g/mol
• Exact Mass: 696.43
• IUPAC Name: tert-butyl 4-[[[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]piperidine-1-carboxylate
• SMILES: CC1(C)CCN(Cc2cc(F)c(N3CC(=O)NC4(CCN(c5cc(NCC6CCN(C(=O)OC(C)(C)C)CC6)ncn5)CC4)C3)cc2F)CC1
• InChI: InChI=1S/C37H54F2N8O3/c1-35(2,3)50-34(49)46-12-6-26(7-13-46)21-40-31-20-32(42-25-41-31)45-16-10-37(11-17-45)24-47(23-33(48)43-37)30-19-28(38)27(18-29(30)39)22-44-14-8-36(4,5)9-15-44/h18-20,25-26H,6-17,21-24H2,1-5H3,(H,43,48)(H,40,41,42)
• InChIKey: CMUGZUQSFQSCAF-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 106.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.89
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
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 tert-butyl 4-[[[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]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[[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]piperidine-1-carboxylate (CID 170336321) is tert-butyl 4-[[[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]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[[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]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[[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]piperidine-1-carboxylate is CC1(C)CCN(Cc2cc(F)c(N3CC(=O)NC4(CCN(c5cc(NCC6CCN(C(=O)OC(C)(C)C)CC6)ncn5)CC4)C3)cc2F)CC1.

What is the InChIKey of tert-butyl 4-[[[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]piperidine-1-carboxylate?

The InChIKey is CMUGZUQSFQSCAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H54F2N8O3/c1-35(2,3)50-34(49)46-12-6-26(7-13-46)21-40-31-20-32(42-25-41-31)45-16-10-37(11-17-45)24-47(23-33(48)43-37)30-19-28(38)27(18-29(30)39)22-44-14-8-36(4,5)9-15-44/h18-20,25-26H,6-17,21-24H2,1-5H3,(H,43,48)(H,40,41,42).

What are the key properties of tert-butyl 4-[[[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]piperidine-1-carboxylate?

tert-butyl 4-[[[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]piperidine-1-carboxylate has a molecular weight of 696.89 g/mol, XLogP of 5.41, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[[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]piperidine-1-carboxylate is sourced from PubChem (CID 170336321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).