tert-butyl N-[2-[2-[2-[[6-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]phenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethoxy]ethoxy]ethyl]carbamate

C29H38F3N7O7S — CID 164529616

About tert-butyl N-[2-[2-[2-[[6-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]phenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethoxy]ethoxy]ethyl]carbamate

tert-butyl N-[2-[2-[2-[[6-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]phenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethoxy]ethoxy]ethyl]carbamate (PubChem CID 164529616) has the molecular formula C29H38F3N7O7S and a molecular weight of 685.73 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[2-[[6-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]phenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-[2-[[6-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]phenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethoxy]ethoxy]ethyl]carbamate
• PubChem CID: 164529616
• Molecular Formula: C29H38F3N7O7S
• Molecular Weight: 685.73 g/mol
• Exact Mass: 685.25
• IUPAC Name: tert-butyl N-[2-[2-[2-[[6-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]phenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethoxy]ethoxy]ethyl]carbamate
• SMILES: Cn1c(=O)c(-c2c(F)ccc(NS(=O)(=O)N3CC[C@@H](F)C3)c2F)cc2cnc(NCCOCCOCCNC(=O)OC(C)(C)C)nc21
• InChI: InChI=1S/C29H38F3N7O7S/c1-29(2,3)46-28(41)34-9-12-45-14-13-44-11-8-33-27-35-16-18-15-20(26(40)38(4)25(18)36-27)23-21(31)5-6-22(24(23)32)37-47(42,43)39-10-7-19(30)17-39/h5-6,15-16,19,37H,7-14,17H2,1-4H3,(H,34,41)(H,33,35,36)/t19-/m1/s1
• InChIKey: VJCZIHNYPVDMPV-LJQANCHMSA-N
• XLogP: 2.94
• TPSA: 166.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.73
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[2-[[6-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]phenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethoxy]ethoxy]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[2-[2-[[6-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]phenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethoxy]ethoxy]ethyl]carbamate (CID 164529616) is tert-butyl N-[2-[2-[2-[[6-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]phenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethoxy]ethoxy]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[2-[2-[[6-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]phenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethoxy]ethoxy]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[2-[2-[[6-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]phenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethoxy]ethoxy]ethyl]carbamate is Cn1c(=O)c(-c2c(F)ccc(NS(=O)(=O)N3CC[C@@H](F)C3)c2F)cc2cnc(NCCOCCOCCNC(=O)OC(C)(C)C)nc21.

What is the InChIKey of tert-butyl N-[2-[2-[2-[[6-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]phenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethoxy]ethoxy]ethyl]carbamate?

The InChIKey is VJCZIHNYPVDMPV-LJQANCHMSA-N. The full InChI is InChI=1S/C29H38F3N7O7S/c1-29(2,3)46-28(41)34-9-12-45-14-13-44-11-8-33-27-35-16-18-15-20(26(40)38(4)25(18)36-27)23-21(31)5-6-22(24(23)32)37-47(42,43)39-10-7-19(30)17-39/h5-6,15-16,19,37H,7-14,17H2,1-4H3,(H,34,41)(H,33,35,36)/t19-/m1/s1.

What are the key properties of tert-butyl N-[2-[2-[2-[[6-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]phenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethoxy]ethoxy]ethyl]carbamate?

tert-butyl N-[2-[2-[2-[[6-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]phenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 685.73 g/mol, XLogP of 2.94, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-[2-[[6-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]phenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 164529616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).