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

C27H34F3N7O5S — CID 169291173

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

tert-butyl N-[3-[[6-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]phenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]propyl]-N-methylcarbamate (PubChem CID 169291173) has the molecular formula C27H34F3N7O5S and a molecular weight of 625.67 g/mol. Its IUPAC name is tert-butyl N-[3-[[6-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]phenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]propyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[[6-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]phenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]propyl]-N-methylcarbamate
• PubChem CID: 169291173
• Molecular Formula: C27H34F3N7O5S
• Molecular Weight: 625.67 g/mol
• Exact Mass: 625.23
• IUPAC Name: tert-butyl N-[3-[[6-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]phenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]propyl]-N-methylcarbamate
• SMILES: CN(CCCNc1ncc2cc(-c3c(F)ccc(NS(=O)(=O)N4CC[C@@H](F)C4)c3F)c(=O)n(C)c2n1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C27H34F3N7O5S/c1-27(2,3)42-26(39)35(4)11-6-10-31-25-32-14-16-13-18(24(38)36(5)23(16)33-25)21-19(29)7-8-20(22(21)30)34-43(40,41)37-12-9-17(28)15-37/h7-8,13-14,17,34H,6,9-12,15H2,1-5H3,(H,31,32,33)/t17-/m1/s1
• InChIKey: DXBUKJZEEVUPPN-QGZVFWFLSA-N
• XLogP: 3.64
• TPSA: 138.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.67
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of tert-butyl N-[3-[[6-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]phenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]propyl]-N-methylcarbamate (CID 169291173) is tert-butyl N-[3-[[6-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]phenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]propyl]-N-methylcarbamate.

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

The canonical SMILES for tert-butyl N-[3-[[6-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]phenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]propyl]-N-methylcarbamate is CN(CCCNc1ncc2cc(-c3c(F)ccc(NS(=O)(=O)N4CC[C@@H](F)C4)c3F)c(=O)n(C)c2n1)C(=O)OC(C)(C)C.

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

The InChIKey is DXBUKJZEEVUPPN-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H34F3N7O5S/c1-27(2,3)42-26(39)35(4)11-6-10-31-25-32-14-16-13-18(24(38)36(5)23(16)33-25)21-19(29)7-8-20(22(21)30)34-43(40,41)37-12-9-17(28)15-37/h7-8,13-14,17,34H,6,9-12,15H2,1-5H3,(H,31,32,33)/t17-/m1/s1.

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

tert-butyl N-[3-[[6-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]phenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]propyl]-N-methylcarbamate has a molecular weight of 625.67 g/mol, XLogP of 3.64, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[[6-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]phenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]propyl]-N-methylcarbamate is sourced from PubChem (CID 169291173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).