tert-butyl 4-[2-[[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]ethyl]piperazine-1-carboxylate

C37H55F2N9O3 — CID 171627616

About tert-butyl 4-[2-[[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]ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[[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]ethyl]piperazine-1-carboxylate (PubChem CID 171627616) has the molecular formula C37H55F2N9O3 and a molecular weight of 711.90 g/mol. Its IUPAC name is tert-butyl 4-[2-[[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]ethyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[[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]ethyl]piperazine-1-carboxylate
• PubChem CID: 171627616
• Molecular Formula: C37H55F2N9O3
• Molecular Weight: 711.90 g/mol
• Exact Mass: 711.44
• IUPAC Name: tert-butyl 4-[2-[[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]ethyl]piperazine-1-carboxylate
• SMILES: CC1(C)CCN(Cc2cc(F)c(N3CC(=O)NC4(CCN(c5cc(NCCN6CCN(C(=O)OC(C)(C)C)CC6)ncn5)CC4)C3)cc2F)CC1
• InChI: InChI=1S/C37H55F2N9O3/c1-35(2,3)51-34(50)47-18-16-44(17-19-47)15-10-40-31-22-32(42-26-41-31)46-13-8-37(9-14-46)25-48(24-33(49)43-37)30-21-28(38)27(20-29(30)39)23-45-11-6-36(4,5)7-12-45/h20-22,26H,6-19,23-25H2,1-5H3,(H,43,49)(H,40,41,42)
• InChIKey: OPULDOIOVNAFDV-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 109.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	711.90
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[2-[[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]ethyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[[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]ethyl]piperazine-1-carboxylate (CID 171627616) is tert-butyl 4-[2-[[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]ethyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[[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]ethyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[[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]ethyl]piperazine-1-carboxylate is CC1(C)CCN(Cc2cc(F)c(N3CC(=O)NC4(CCN(c5cc(NCCN6CCN(C(=O)OC(C)(C)C)CC6)ncn5)CC4)C3)cc2F)CC1.

What is the InChIKey of tert-butyl 4-[2-[[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]ethyl]piperazine-1-carboxylate?

The InChIKey is OPULDOIOVNAFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H55F2N9O3/c1-35(2,3)51-34(50)47-18-16-44(17-19-47)15-10-40-31-22-32(42-26-41-31)46-13-8-37(9-14-46)25-48(24-33(49)43-37)30-21-28(38)27(20-29(30)39)23-45-11-6-36(4,5)7-12-45/h20-22,26H,6-19,23-25H2,1-5H3,(H,43,49)(H,40,41,42).

What are the key properties of tert-butyl 4-[2-[[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]ethyl]piperazine-1-carboxylate?

tert-butyl 4-[2-[[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]ethyl]piperazine-1-carboxylate has a molecular weight of 711.90 g/mol, XLogP of 4.32, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[[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]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 171627616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).