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

C21H25F3N6O4 — CID 59507620

IUPACmethyl (3S)-3-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCOC(=O)N1CCC[C@H](Oc2cc(-c3cnc(N)cc3C(F)(F)F)nc(N3CCOCC3)n2)C1
InChIInChI=1S/C21H25F3N6O4/c1-32-20(31)30-4-2-3-13(12-30)34-18-10-16(27-19(28-18)29-5-7-33-8-6-29)14-11-26-17(25)9-15(14)21(22,23)24/h9-11,13H,2-8,12H2,1H3,(H2,25,26)/t13-/m0/s1
InChIKeyJVMUMOQPIGJWLE-ZDUSSCGKSA-N
MW482.46 g/mol
LogP2.59
Rot. Bonds4

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

methyl (3S)-3-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 59507620) has the molecular formula C21H25F3N6O4 and a molecular weight of 482.46 g/mol. Its IUPAC name is methyl (3S)-3-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-3-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID59507620
Molecular FormulaC21H25F3N6O4
Molecular Weight482.46 g/mol
Exact Mass482.19
IUPAC Namemethyl (3S)-3-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCOC(=O)N1CCC[C@H](Oc2cc(-c3cnc(N)cc3C(F)(F)F)nc(N3CCOCC3)n2)C1
InChIInChI=1S/C21H25F3N6O4/c1-32-20(31)30-4-2-3-13(12-30)34-18-10-16(27-19(28-18)29-5-7-33-8-6-29)14-11-26-17(25)9-15(14)21(22,23)24/h9-11,13H,2-8,12H2,1H3,(H2,25,26)/t13-/m0/s1
InChIKeyJVMUMOQPIGJWLE-ZDUSSCGKSA-N
XLogP2.59
TPSA115.93 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.46
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of methyl (3S)-3-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 59507620) is methyl (3S)-3-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for methyl (3S)-3-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for methyl (3S)-3-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidine-1-carboxylate is COC(=O)N1CCC[C@H](Oc2cc(-c3cnc(N)cc3C(F)(F)F)nc(N3CCOCC3)n2)C1.
What is the InChIKey of methyl (3S)-3-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is JVMUMOQPIGJWLE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H25F3N6O4/c1-32-20(31)30-4-2-3-13(12-30)34-18-10-16(27-19(28-18)29-5-7-33-8-6-29)14-11-26-17(25)9-15(14)21(22,23)24/h9-11,13H,2-8,12H2,1H3,(H2,25,26)/t13-/m0/s1.
What are the key properties of methyl (3S)-3-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
methyl (3S)-3-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 482.46 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 59507620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).