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

C33H38F3N7O5S — CID 164529626

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

tert-butyl N-[[3-[2-[[6-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]phenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]-N-methylcarbamate (PubChem CID 164529626) has the molecular formula C33H38F3N7O5S and a molecular weight of 701.77 g/mol. Its IUPAC name is tert-butyl N-[[3-[2-[[6-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]phenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[3-[2-[[6-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]phenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]-N-methylcarbamate
• PubChem CID: 164529626
• Molecular Formula: C33H38F3N7O5S
• Molecular Weight: 701.77 g/mol
• Exact Mass: 701.26
• IUPAC Name: tert-butyl N-[[3-[2-[[6-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]phenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]-N-methylcarbamate
• SMILES: CN(Cc1cccc(CCNc2ncc3cc(-c4c(F)ccc(NS(=O)(=O)N5CC[C@@H](F)C5)c4F)c(=O)n(C)c3n2)c1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C33H38F3N7O5S/c1-33(2,3)48-32(45)41(4)18-21-8-6-7-20(15-21)11-13-37-31-38-17-22-16-24(30(44)42(5)29(22)39-31)27-25(35)9-10-26(28(27)36)40-49(46,47)43-14-12-23(34)19-43/h6-10,15-17,23,40H,11-14,18-19H2,1-5H3,(H,37,38,39)/t23-/m1/s1
• InChIKey: BSMZIVMHUDIYON-HSZRJFAPSA-N
• XLogP: 5.00
• TPSA: 138.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	701.77
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[[3-[2-[[6-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]phenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]-N-methylcarbamate (CID 164529626) is tert-butyl N-[[3-[2-[[6-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]phenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]-N-methylcarbamate.

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

The canonical SMILES for tert-butyl N-[[3-[2-[[6-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]phenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]-N-methylcarbamate is CN(Cc1cccc(CCNc2ncc3cc(-c4c(F)ccc(NS(=O)(=O)N5CC[C@@H](F)C5)c4F)c(=O)n(C)c3n2)c1)C(=O)OC(C)(C)C.

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

The InChIKey is BSMZIVMHUDIYON-HSZRJFAPSA-N. The full InChI is InChI=1S/C33H38F3N7O5S/c1-33(2,3)48-32(45)41(4)18-21-8-6-7-20(15-21)11-13-37-31-38-17-22-16-24(30(44)42(5)29(22)39-31)27-25(35)9-10-26(28(27)36)40-49(46,47)43-14-12-23(34)19-43/h6-10,15-17,23,40H,11-14,18-19H2,1-5H3,(H,37,38,39)/t23-/m1/s1.

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

tert-butyl N-[[3-[2-[[6-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]phenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]-N-methylcarbamate has a molecular weight of 701.77 g/mol, XLogP of 5.00, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[3-[2-[[6-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]phenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]-N-methylcarbamate is sourced from PubChem (CID 164529626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).