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

C24H31F3N6O4 — CID 59507569

IUPACtert-butyl 3-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Oc2cc(-c3cnc(N)cc3C(F)(F)F)nc(N3CCOCC3)n2)C1
InChIInChI=1S/C24H31F3N6O4/c1-23(2,3)37-22(34)33-6-4-5-15(14-33)36-20-12-18(30-21(31-20)32-7-9-35-10-8-32)16-13-29-19(28)11-17(16)24(25,26)27/h11-13,15H,4-10,14H2,1-3H3,(H2,28,29)
InChIKeyQLWUKXNEDRWSKV-UHFFFAOYSA-N
MW524.54 g/mol
LogP3.75
Rot. Bonds4

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

tert-butyl 3-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 59507569) has the molecular formula C24H31F3N6O4 and a molecular weight of 524.54 g/mol. Its IUPAC name is tert-butyl 3-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID59507569
Molecular FormulaC24H31F3N6O4
Molecular Weight524.54 g/mol
Exact Mass524.24
IUPAC Nametert-butyl 3-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Oc2cc(-c3cnc(N)cc3C(F)(F)F)nc(N3CCOCC3)n2)C1
InChIInChI=1S/C24H31F3N6O4/c1-23(2,3)37-22(34)33-6-4-5-15(14-33)36-20-12-18(30-21(31-20)32-7-9-35-10-8-32)16-13-29-19(28)11-17(16)24(25,26)27/h11-13,15H,4-10,14H2,1-3H3,(H2,28,29)
InChIKeyQLWUKXNEDRWSKV-UHFFFAOYSA-N
XLogP3.75
TPSA115.93 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.54
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 59507569) is tert-butyl 3-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(Oc2cc(-c3cnc(N)cc3C(F)(F)F)nc(N3CCOCC3)n2)C1.
What is the InChIKey of tert-butyl 3-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is QLWUKXNEDRWSKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F3N6O4/c1-23(2,3)37-22(34)33-6-4-5-15(14-33)36-20-12-18(30-21(31-20)32-7-9-35-10-8-32)16-13-29-19(28)11-17(16)24(25,26)27/h11-13,15H,4-10,14H2,1-3H3,(H2,28,29).
What are the key properties of tert-butyl 3-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
tert-butyl 3-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 524.54 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 59507569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).