6-[1-[5-fluoro-4-[2-[2-[4-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1,3-oxazol-2-yl]-4-pyridinyl]morpholin-4-yl]pyrimidin-2-yl]diazinan-3-yl]-N-[3-(trifluoromethyl)phenyl]pyridin-3-amine

C40H37F5N12O3 — CID 152859281

IUPAC6-[1-[5-fluoro-4-[2-[2-[4-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1,3-oxazol-2-yl]-4-pyridinyl]morpholin-4-yl]pyrimidin-2-yl]diazinan-3-yl]-N-[3-(trifluoromethyl)phenyl]pyridin-3-amine
SMILESFc1cnc(-c2coc(-c3cc(C4CN(c5nc(N6CCCC(c7ccc(Nc8cccc(C(F)(F)F)c8)cn7)N6)ncc5F)CCO4)ccn3)n2)nc1N1CCOCC1
InChIInChI=1S/C40H37F5N12O3/c41-28-20-48-35(52-36(28)55-11-14-58-15-12-55)33-23-60-38(51-33)32-17-24(8-9-46-32)34-22-56(13-16-59-34)37-29(42)21-49-39(53-37)57-10-2-5-31(54-57)30-7-6-27(19-47-30)50-26-4-1-3-25(18-26)40(43,44)45/h1,3-4,6-9,17-21,23,31,34,50,54H,2,5,10-16,22H2
InChIKeyTXEURCNRHXIEQQ-UHFFFAOYSA-N
MW828.81 g/mol
LogP6.68
Rot. Bonds9

About 6-[1-[5-fluoro-4-[2-[2-[4-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1,3-oxazol-2-yl]-4-pyridinyl]morpholin-4-yl]pyrimidin-2-yl]diazinan-3-yl]-N-[3-(trifluoromethyl)phenyl]pyridin-3-amine

6-[1-[5-fluoro-4-[2-[2-[4-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1,3-oxazol-2-yl]-4-pyridinyl]morpholin-4-yl]pyrimidin-2-yl]diazinan-3-yl]-N-[3-(trifluoromethyl)phenyl]pyridin-3-amine (PubChem CID 152859281) has the molecular formula C40H37F5N12O3 and a molecular weight of 828.81 g/mol. Its IUPAC name is 6-[1-[5-fluoro-4-[2-[2-[4-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1,3-oxazol-2-yl]-4-pyridinyl]morpholin-4-yl]pyrimidin-2-yl]diazinan-3-yl]-N-[3-(trifluoromethyl)phenyl]pyridin-3-amine.

Molecular Properties

Compound Name6-[1-[5-fluoro-4-[2-[2-[4-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1,3-oxazol-2-yl]-4-pyridinyl]morpholin-4-yl]pyrimidin-2-yl]diazinan-3-yl]-N-[3-(trifluoromethyl)phenyl]pyridin-3-amine
PubChem CID152859281
Molecular FormulaC40H37F5N12O3
Molecular Weight828.81 g/mol
Exact Mass828.30
IUPAC Name6-[1-[5-fluoro-4-[2-[2-[4-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1,3-oxazol-2-yl]-4-pyridinyl]morpholin-4-yl]pyrimidin-2-yl]diazinan-3-yl]-N-[3-(trifluoromethyl)phenyl]pyridin-3-amine
SMILESFc1cnc(-c2coc(-c3cc(C4CN(c5nc(N6CCCC(c7ccc(Nc8cccc(C(F)(F)F)c8)cn7)N6)ncc5F)CCO4)ccn3)n2)nc1N1CCOCC1
InChIInChI=1S/C40H37F5N12O3/c41-28-20-48-35(52-36(28)55-11-14-58-15-12-55)33-23-60-38(51-33)32-17-24(8-9-46-32)34-22-56(13-16-59-34)37-29(42)21-49-39(53-37)57-10-2-5-31(54-57)30-7-6-27(19-47-30)50-26-4-1-3-25(18-26)40(43,44)45/h1,3-4,6-9,17-21,23,31,34,50,54H,2,5,10-16,22H2
InChIKeyTXEURCNRHXIEQQ-UHFFFAOYSA-N
XLogP6.68
TPSA155.61 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500828.81
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Analyze 6-[1-[5-fluoro-4-[2-[2-[4-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1,3-oxazol-2-yl]-4-pyridinyl]morpholin-4-yl]pyrimidin-2-yl]diazinan-3-yl]-N-[3-(trifluoromethyl)phenyl]pyridin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[5-fluoro-4-[2-[2-[4-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1,3-oxazol-2-yl]-4-pyridinyl]morpholin-4-yl]pyrimidin-2-yl]diazinan-3-yl]-N-[3-(trifluoromethyl)phenyl]pyridin-3-amine?
The IUPAC name of 6-[1-[5-fluoro-4-[2-[2-[4-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1,3-oxazol-2-yl]-4-pyridinyl]morpholin-4-yl]pyrimidin-2-yl]diazinan-3-yl]-N-[3-(trifluoromethyl)phenyl]pyridin-3-amine (CID 152859281) is 6-[1-[5-fluoro-4-[2-[2-[4-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1,3-oxazol-2-yl]-4-pyridinyl]morpholin-4-yl]pyrimidin-2-yl]diazinan-3-yl]-N-[3-(trifluoromethyl)phenyl]pyridin-3-amine.
What is the SMILES notation for 6-[1-[5-fluoro-4-[2-[2-[4-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1,3-oxazol-2-yl]-4-pyridinyl]morpholin-4-yl]pyrimidin-2-yl]diazinan-3-yl]-N-[3-(trifluoromethyl)phenyl]pyridin-3-amine?
The canonical SMILES for 6-[1-[5-fluoro-4-[2-[2-[4-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1,3-oxazol-2-yl]-4-pyridinyl]morpholin-4-yl]pyrimidin-2-yl]diazinan-3-yl]-N-[3-(trifluoromethyl)phenyl]pyridin-3-amine is Fc1cnc(-c2coc(-c3cc(C4CN(c5nc(N6CCCC(c7ccc(Nc8cccc(C(F)(F)F)c8)cn7)N6)ncc5F)CCO4)ccn3)n2)nc1N1CCOCC1.
What is the InChIKey of 6-[1-[5-fluoro-4-[2-[2-[4-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1,3-oxazol-2-yl]-4-pyridinyl]morpholin-4-yl]pyrimidin-2-yl]diazinan-3-yl]-N-[3-(trifluoromethyl)phenyl]pyridin-3-amine?
The InChIKey is TXEURCNRHXIEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37F5N12O3/c41-28-20-48-35(52-36(28)55-11-14-58-15-12-55)33-23-60-38(51-33)32-17-24(8-9-46-32)34-22-56(13-16-59-34)37-29(42)21-49-39(53-37)57-10-2-5-31(54-57)30-7-6-27(19-47-30)50-26-4-1-3-25(18-26)40(43,44)45/h1,3-4,6-9,17-21,23,31,34,50,54H,2,5,10-16,22H2.
What are the key properties of 6-[1-[5-fluoro-4-[2-[2-[4-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1,3-oxazol-2-yl]-4-pyridinyl]morpholin-4-yl]pyrimidin-2-yl]diazinan-3-yl]-N-[3-(trifluoromethyl)phenyl]pyridin-3-amine?
6-[1-[5-fluoro-4-[2-[2-[4-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1,3-oxazol-2-yl]-4-pyridinyl]morpholin-4-yl]pyrimidin-2-yl]diazinan-3-yl]-N-[3-(trifluoromethyl)phenyl]pyridin-3-amine has a molecular weight of 828.81 g/mol, XLogP of 6.68, 9 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[5-fluoro-4-[2-[2-[4-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1,3-oxazol-2-yl]-4-pyridinyl]morpholin-4-yl]pyrimidin-2-yl]diazinan-3-yl]-N-[3-(trifluoromethyl)phenyl]pyridin-3-amine is sourced from PubChem (CID 152859281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).