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

C28H34F3N7O4 — CID 59459995

IUPACtert-butyl (2S)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-[4-[(3-nitro-2-pyridinyl)amino]phenyl]propanoate
SMILESCCN(CC)c1ncc(CC(F)(F)F)c(N[C@@H](Cc2ccc(Nc3ncccc3[N+](=O)[O-])cc2)C(=O)OC(C)(C)C)n1
InChIInChI=1S/C28H34F3N7O4/c1-6-37(7-2)26-33-17-19(16-28(29,30)31)23(36-26)35-21(25(39)42-27(3,4)5)15-18-10-12-20(13-11-18)34-24-22(38(40)41)9-8-14-32-24/h8-14,17,21H,6-7,15-16H2,1-5H3,(H,32,34)(H,33,35,36)/t21-/m0/s1
InChIKeySDFXZVYKHANTNL-NRFANRHFSA-N
MW589.62 g/mol
LogP5.84
Rot. Bonds12

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

tert-butyl (2S)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-[4-[(3-nitro-2-pyridinyl)amino]phenyl]propanoate (PubChem CID 59459995) has the molecular formula C28H34F3N7O4 and a molecular weight of 589.62 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-[4-[(3-nitro-2-pyridinyl)amino]phenyl]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-[4-[(3-nitro-2-pyridinyl)amino]phenyl]propanoate
PubChem CID59459995
Molecular FormulaC28H34F3N7O4
Molecular Weight589.62 g/mol
Exact Mass589.26
IUPAC Nametert-butyl (2S)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-[4-[(3-nitro-2-pyridinyl)amino]phenyl]propanoate
SMILESCCN(CC)c1ncc(CC(F)(F)F)c(N[C@@H](Cc2ccc(Nc3ncccc3[N+](=O)[O-])cc2)C(=O)OC(C)(C)C)n1
InChIInChI=1S/C28H34F3N7O4/c1-6-37(7-2)26-33-17-19(16-28(29,30)31)23(36-26)35-21(25(39)42-27(3,4)5)15-18-10-12-20(13-11-18)34-24-22(38(40)41)9-8-14-32-24/h8-14,17,21H,6-7,15-16H2,1-5H3,(H,32,34)(H,33,35,36)/t21-/m0/s1
InChIKeySDFXZVYKHANTNL-NRFANRHFSA-N
XLogP5.84
TPSA135.41 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.62
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-[4-[(3-nitro-2-pyridinyl)amino]phenyl]propanoate?
The IUPAC name of tert-butyl (2S)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-[4-[(3-nitro-2-pyridinyl)amino]phenyl]propanoate (CID 59459995) is tert-butyl (2S)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-[4-[(3-nitro-2-pyridinyl)amino]phenyl]propanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-[4-[(3-nitro-2-pyridinyl)amino]phenyl]propanoate?
The canonical SMILES for tert-butyl (2S)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-[4-[(3-nitro-2-pyridinyl)amino]phenyl]propanoate is CCN(CC)c1ncc(CC(F)(F)F)c(N[C@@H](Cc2ccc(Nc3ncccc3[N+](=O)[O-])cc2)C(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl (2S)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-[4-[(3-nitro-2-pyridinyl)amino]phenyl]propanoate?
The InChIKey is SDFXZVYKHANTNL-NRFANRHFSA-N. The full InChI is InChI=1S/C28H34F3N7O4/c1-6-37(7-2)26-33-17-19(16-28(29,30)31)23(36-26)35-21(25(39)42-27(3,4)5)15-18-10-12-20(13-11-18)34-24-22(38(40)41)9-8-14-32-24/h8-14,17,21H,6-7,15-16H2,1-5H3,(H,32,34)(H,33,35,36)/t21-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-[4-[(3-nitro-2-pyridinyl)amino]phenyl]propanoate?
tert-butyl (2S)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-[4-[(3-nitro-2-pyridinyl)amino]phenyl]propanoate has a molecular weight of 589.62 g/mol, XLogP of 5.84, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]-3-[4-[(3-nitro-2-pyridinyl)amino]phenyl]propanoate is sourced from PubChem (CID 59459995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).