tert-butyl (3S)-3-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]oxypyrrolidine-1-carboxylate

C23H29F3N6O4 — CID 59507531

IUPACtert-butyl (3S)-3-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]oxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](Oc2cc(-c3cnc(N)cc3C(F)(F)F)nc(N3CCOCC3)n2)C1
InChIInChI=1S/C23H29F3N6O4/c1-22(2,3)36-21(33)32-5-4-14(13-32)35-19-11-17(29-20(30-19)31-6-8-34-9-7-31)15-12-28-18(27)10-16(15)23(24,25)26/h10-12,14H,4-9,13H2,1-3H3,(H2,27,28)/t14-/m0/s1
InChIKeyFTUTUCGRIBWLGG-AWEZNQCLSA-N
MW510.52 g/mol
LogP3.36
Rot. Bonds4

About tert-butyl (3S)-3-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]oxypyrrolidine-1-carboxylate

tert-butyl (3S)-3-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]oxypyrrolidine-1-carboxylate (PubChem CID 59507531) has the molecular formula C23H29F3N6O4 and a molecular weight of 510.52 g/mol. Its IUPAC name is tert-butyl (3S)-3-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]oxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]oxypyrrolidine-1-carboxylate
PubChem CID59507531
Molecular FormulaC23H29F3N6O4
Molecular Weight510.52 g/mol
Exact Mass510.22
IUPAC Nametert-butyl (3S)-3-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]oxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](Oc2cc(-c3cnc(N)cc3C(F)(F)F)nc(N3CCOCC3)n2)C1
InChIInChI=1S/C23H29F3N6O4/c1-22(2,3)36-21(33)32-5-4-14(13-32)35-19-11-17(29-20(30-19)31-6-8-34-9-7-31)15-12-28-18(27)10-16(15)23(24,25)26/h10-12,14H,4-9,13H2,1-3H3,(H2,27,28)/t14-/m0/s1
InChIKeyFTUTUCGRIBWLGG-AWEZNQCLSA-N
XLogP3.36
TPSA115.93 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.52
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]oxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]oxypyrrolidine-1-carboxylate (CID 59507531) is tert-butyl (3S)-3-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]oxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]oxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]oxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](Oc2cc(-c3cnc(N)cc3C(F)(F)F)nc(N3CCOCC3)n2)C1.
What is the InChIKey of tert-butyl (3S)-3-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]oxypyrrolidine-1-carboxylate?
The InChIKey is FTUTUCGRIBWLGG-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H29F3N6O4/c1-22(2,3)36-21(33)32-5-4-14(13-32)35-19-11-17(29-20(30-19)31-6-8-34-9-7-31)15-12-28-18(27)10-16(15)23(24,25)26/h10-12,14H,4-9,13H2,1-3H3,(H2,27,28)/t14-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]oxypyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]oxypyrrolidine-1-carboxylate has a molecular weight of 510.52 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 59507531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).