6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-fluoro-2-[4-[2-(methylamino)ethylamino]butan-2-yloxy]-4-(pyrimidin-5-ylmethylamino)pyridine-3-carbaldehyde;ethane

C28H36F5N7O2 — CID 177333734

IUPAC6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-fluoro-2-[4-[2-(methylamino)ethylamino]butan-2-yloxy]-4-(pyrimidin-5-ylmethylamino)pyridine-3-carbaldehyde;ethane
SMILESCC.CNCCNCCC(C)Oc1nc(-c2cc(N)c(F)c(C)c2C(F)(F)F)c(F)c(NCc2cncnc2)c1C=O
InChIInChI=1S/C26H30F5N7O2.C2H6/c1-14(4-5-34-7-6-33-3)40-25-18(12-39)23(37-11-16-9-35-13-36-10-16)22(28)24(38-25)17-8-19(32)21(27)15(2)20(17)26(29,30)31;1-2/h8-10,12-14,33-34H,4-7,11,32H2,1-3H3,(H,37,38);1-2H3
InChIKeyWKLNWGQNRBVTHF-UHFFFAOYSA-N
MW597.63 g/mol
LogP5.14
Rot. Bonds13

About 6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-fluoro-2-[4-[2-(methylamino)ethylamino]butan-2-yloxy]-4-(pyrimidin-5-ylmethylamino)pyridine-3-carbaldehyde;ethane

6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-fluoro-2-[4-[2-(methylamino)ethylamino]butan-2-yloxy]-4-(pyrimidin-5-ylmethylamino)pyridine-3-carbaldehyde;ethane (PubChem CID 177333734) has the molecular formula C28H36F5N7O2 and a molecular weight of 597.63 g/mol. Its IUPAC name is 6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-fluoro-2-[4-[2-(methylamino)ethylamino]butan-2-yloxy]-4-(pyrimidin-5-ylmethylamino)pyridine-3-carbaldehyde;ethane.

Molecular Properties

Compound Name6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-fluoro-2-[4-[2-(methylamino)ethylamino]butan-2-yloxy]-4-(pyrimidin-5-ylmethylamino)pyridine-3-carbaldehyde;ethane
PubChem CID177333734
Molecular FormulaC28H36F5N7O2
Molecular Weight597.63 g/mol
Exact Mass597.29
IUPAC Name6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-fluoro-2-[4-[2-(methylamino)ethylamino]butan-2-yloxy]-4-(pyrimidin-5-ylmethylamino)pyridine-3-carbaldehyde;ethane
SMILESCC.CNCCNCCC(C)Oc1nc(-c2cc(N)c(F)c(C)c2C(F)(F)F)c(F)c(NCc2cncnc2)c1C=O
InChIInChI=1S/C26H30F5N7O2.C2H6/c1-14(4-5-34-7-6-33-3)40-25-18(12-39)23(37-11-16-9-35-13-36-10-16)22(28)24(38-25)17-8-19(32)21(27)15(2)20(17)26(29,30)31;1-2/h8-10,12-14,33-34H,4-7,11,32H2,1-3H3,(H,37,38);1-2H3
InChIKeyWKLNWGQNRBVTHF-UHFFFAOYSA-N
XLogP5.14
TPSA127.08 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.63
LogP ≤ 55.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-fluoro-2-[4-[2-(methylamino)ethylamino]butan-2-yloxy]-4-(pyrimidin-5-ylmethylamino)pyridine-3-carbaldehyde;ethane?
The IUPAC name of 6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-fluoro-2-[4-[2-(methylamino)ethylamino]butan-2-yloxy]-4-(pyrimidin-5-ylmethylamino)pyridine-3-carbaldehyde;ethane (CID 177333734) is 6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-fluoro-2-[4-[2-(methylamino)ethylamino]butan-2-yloxy]-4-(pyrimidin-5-ylmethylamino)pyridine-3-carbaldehyde;ethane.
What is the SMILES notation for 6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-fluoro-2-[4-[2-(methylamino)ethylamino]butan-2-yloxy]-4-(pyrimidin-5-ylmethylamino)pyridine-3-carbaldehyde;ethane?
The canonical SMILES for 6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-fluoro-2-[4-[2-(methylamino)ethylamino]butan-2-yloxy]-4-(pyrimidin-5-ylmethylamino)pyridine-3-carbaldehyde;ethane is CC.CNCCNCCC(C)Oc1nc(-c2cc(N)c(F)c(C)c2C(F)(F)F)c(F)c(NCc2cncnc2)c1C=O.
What is the InChIKey of 6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-fluoro-2-[4-[2-(methylamino)ethylamino]butan-2-yloxy]-4-(pyrimidin-5-ylmethylamino)pyridine-3-carbaldehyde;ethane?
The InChIKey is WKLNWGQNRBVTHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F5N7O2.C2H6/c1-14(4-5-34-7-6-33-3)40-25-18(12-39)23(37-11-16-9-35-13-36-10-16)22(28)24(38-25)17-8-19(32)21(27)15(2)20(17)26(29,30)31;1-2/h8-10,12-14,33-34H,4-7,11,32H2,1-3H3,(H,37,38);1-2H3.
What are the key properties of 6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-fluoro-2-[4-[2-(methylamino)ethylamino]butan-2-yloxy]-4-(pyrimidin-5-ylmethylamino)pyridine-3-carbaldehyde;ethane?
6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-fluoro-2-[4-[2-(methylamino)ethylamino]butan-2-yloxy]-4-(pyrimidin-5-ylmethylamino)pyridine-3-carbaldehyde;ethane has a molecular weight of 597.63 g/mol, XLogP of 5.14, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-fluoro-2-[4-[2-(methylamino)ethylamino]butan-2-yloxy]-4-(pyrimidin-5-ylmethylamino)pyridine-3-carbaldehyde;ethane is sourced from PubChem (CID 177333734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).