tert-butyl (2S)-3-[4-[(3-amino-2-pyridinyl)amino]phenyl]-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoate

C28H36F3N7O2 — CID 59459985

About tert-butyl (2S)-3-[4-[(3-amino-2-pyridinyl)amino]phenyl]-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoate

tert-butyl (2S)-3-[4-[(3-amino-2-pyridinyl)amino]phenyl]-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoate (PubChem CID 59459985) has the molecular formula C28H36F3N7O2 and a molecular weight of 559.64 g/mol. Its IUPAC name is tert-butyl (2S)-3-[4-[(3-amino-2-pyridinyl)amino]phenyl]-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-3-[4-[(3-amino-2-pyridinyl)amino]phenyl]-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoate
• PubChem CID: 59459985
• Molecular Formula: C28H36F3N7O2
• Molecular Weight: 559.64 g/mol
• Exact Mass: 559.29
• IUPAC Name: tert-butyl (2S)-3-[4-[(3-amino-2-pyridinyl)amino]phenyl]-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoate
• SMILES: CCN(CC)c1ncc(CC(F)(F)F)c(N[C@@H](Cc2ccc(Nc3ncccc3N)cc2)C(=O)OC(C)(C)C)n1
• InChI: InChI=1S/C28H36F3N7O2/c1-6-38(7-2)26-34-17-19(16-28(29,30)31)23(37-26)36-22(25(39)40-27(3,4)5)15-18-10-12-20(13-11-18)35-24-21(32)9-8-14-33-24/h8-14,17,22H,6-7,15-16,32H2,1-5H3,(H,33,35)(H,34,36,37)/t22-/m0/s1
• InChIKey: QBDROXBJQBYBTE-QFIPXVFZSA-N
• XLogP: 5.51
• TPSA: 118.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.64
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-[4-[(3-amino-2-pyridinyl)amino]phenyl]-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoate?

The IUPAC name of tert-butyl (2S)-3-[4-[(3-amino-2-pyridinyl)amino]phenyl]-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoate (CID 59459985) is tert-butyl (2S)-3-[4-[(3-amino-2-pyridinyl)amino]phenyl]-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoate.

What is the SMILES notation for tert-butyl (2S)-3-[4-[(3-amino-2-pyridinyl)amino]phenyl]-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoate?

The canonical SMILES for tert-butyl (2S)-3-[4-[(3-amino-2-pyridinyl)amino]phenyl]-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoate is CCN(CC)c1ncc(CC(F)(F)F)c(N[C@@H](Cc2ccc(Nc3ncccc3N)cc2)C(=O)OC(C)(C)C)n1.

What is the InChIKey of tert-butyl (2S)-3-[4-[(3-amino-2-pyridinyl)amino]phenyl]-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoate?

The InChIKey is QBDROXBJQBYBTE-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H36F3N7O2/c1-6-38(7-2)26-34-17-19(16-28(29,30)31)23(37-26)36-22(25(39)40-27(3,4)5)15-18-10-12-20(13-11-18)35-24-21(32)9-8-14-33-24/h8-14,17,22H,6-7,15-16,32H2,1-5H3,(H,33,35)(H,34,36,37)/t22-/m0/s1.

What are the key properties of tert-butyl (2S)-3-[4-[(3-amino-2-pyridinyl)amino]phenyl]-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoate?

tert-butyl (2S)-3-[4-[(3-amino-2-pyridinyl)amino]phenyl]-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoate has a molecular weight of 559.64 g/mol, XLogP of 5.51, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-3-[4-[(3-amino-2-pyridinyl)amino]phenyl]-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propanoate is sourced from PubChem (CID 59459985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).