2-[(4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-(4-morpholin-4-ylanilino)-1,3,5-triazin-2-yl]benzonitrile

C27H28FN7O4 — CID 139353661

IUPAC2-[(4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-(4-morpholin-4-ylanilino)-1,3,5-triazin-2-yl]benzonitrile
SMILESN#Cc1cc(-c2ncnc(Nc3ccc(N4CCOCC4)cc3)n2)ccc1O[C@H]1CCN(C(=O)CO)CC1F
InChIInChI=1S/C27H28FN7O4/c28-22-15-35(25(37)16-36)8-7-24(22)39-23-6-1-18(13-19(23)14-29)26-30-17-31-27(33-26)32-20-2-4-21(5-3-20)34-9-11-38-12-10-34/h1-6,13,17,22,24,36H,7-12,15-16H2,(H,30,31,32,33)/t22?,24-/m0/s1
InChIKeyHKYFITOORZDKCJ-GITCGBDTSA-N
MW533.56 g/mol
LogP2.30
Rot. Bonds7

About 2-[(4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-(4-morpholin-4-ylanilino)-1,3,5-triazin-2-yl]benzonitrile

2-[(4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-(4-morpholin-4-ylanilino)-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 139353661) has the molecular formula C27H28FN7O4 and a molecular weight of 533.56 g/mol. Its IUPAC name is 2-[(4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-(4-morpholin-4-ylanilino)-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

Compound Name2-[(4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-(4-morpholin-4-ylanilino)-1,3,5-triazin-2-yl]benzonitrile
PubChem CID139353661
Molecular FormulaC27H28FN7O4
Molecular Weight533.56 g/mol
Exact Mass533.22
IUPAC Name2-[(4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-(4-morpholin-4-ylanilino)-1,3,5-triazin-2-yl]benzonitrile
SMILESN#Cc1cc(-c2ncnc(Nc3ccc(N4CCOCC4)cc3)n2)ccc1O[C@H]1CCN(C(=O)CO)CC1F
InChIInChI=1S/C27H28FN7O4/c28-22-15-35(25(37)16-36)8-7-24(22)39-23-6-1-18(13-19(23)14-29)26-30-17-31-27(33-26)32-20-2-4-21(5-3-20)34-9-11-38-12-10-34/h1-6,13,17,22,24,36H,7-12,15-16H2,(H,30,31,32,33)/t22?,24-/m0/s1
InChIKeyHKYFITOORZDKCJ-GITCGBDTSA-N
XLogP2.30
TPSA136.73 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.56
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-(4-morpholin-4-ylanilino)-1,3,5-triazin-2-yl]benzonitrile?
The IUPAC name of 2-[(4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-(4-morpholin-4-ylanilino)-1,3,5-triazin-2-yl]benzonitrile (CID 139353661) is 2-[(4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-(4-morpholin-4-ylanilino)-1,3,5-triazin-2-yl]benzonitrile.
What is the SMILES notation for 2-[(4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-(4-morpholin-4-ylanilino)-1,3,5-triazin-2-yl]benzonitrile?
The canonical SMILES for 2-[(4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-(4-morpholin-4-ylanilino)-1,3,5-triazin-2-yl]benzonitrile is N#Cc1cc(-c2ncnc(Nc3ccc(N4CCOCC4)cc3)n2)ccc1O[C@H]1CCN(C(=O)CO)CC1F.
What is the InChIKey of 2-[(4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-(4-morpholin-4-ylanilino)-1,3,5-triazin-2-yl]benzonitrile?
The InChIKey is HKYFITOORZDKCJ-GITCGBDTSA-N. The full InChI is InChI=1S/C27H28FN7O4/c28-22-15-35(25(37)16-36)8-7-24(22)39-23-6-1-18(13-19(23)14-29)26-30-17-31-27(33-26)32-20-2-4-21(5-3-20)34-9-11-38-12-10-34/h1-6,13,17,22,24,36H,7-12,15-16H2,(H,30,31,32,33)/t22?,24-/m0/s1.
What are the key properties of 2-[(4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-(4-morpholin-4-ylanilino)-1,3,5-triazin-2-yl]benzonitrile?
2-[(4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-(4-morpholin-4-ylanilino)-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 533.56 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-(4-morpholin-4-ylanilino)-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 139353661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).