(2S)-4-[4-[[4-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-1,3,5-triazin-2-yl]amino]phenyl]morpholine-2-carboxamide

C28H29FN8O5 — CID 145052657

About (2S)-4-[4-[[4-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-1,3,5-triazin-2-yl]amino]phenyl]morpholine-2-carboxamide

(2S)-4-[4-[[4-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-1,3,5-triazin-2-yl]amino]phenyl]morpholine-2-carboxamide (PubChem CID 145052657) has the molecular formula C28H29FN8O5 and a molecular weight of 576.59 g/mol. Its IUPAC name is (2S)-4-[4-[[4-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-1,3,5-triazin-2-yl]amino]phenyl]morpholine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-4-[4-[[4-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-1,3,5-triazin-2-yl]amino]phenyl]morpholine-2-carboxamide
• PubChem CID: 145052657
• Molecular Formula: C28H29FN8O5
• Molecular Weight: 576.59 g/mol
• Exact Mass: 576.22
• IUPAC Name: (2S)-4-[4-[[4-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-1,3,5-triazin-2-yl]amino]phenyl]morpholine-2-carboxamide
• SMILES: N#Cc1cc(-c2ncnc(Nc3ccc(N4CCO[C@H](C(N)=O)C4)cc3)n2)ccc1O[C@H]1CCN(C(=O)CO)C[C@H]1F
• InChI: InChI=1S/C28H29FN8O5/c29-21-13-37(25(39)15-38)8-7-23(21)42-22-6-1-17(11-18(22)12-30)27-32-16-33-28(35-27)34-19-2-4-20(5-3-19)36-9-10-41-24(14-36)26(31)40/h1-6,11,16,21,23-24,38H,7-10,13-15H2,(H2,31,40)(H,32,33,34,35)/t21-,23+,24+/m1/s1
• InChIKey: ZMEFBDUHGVVHNU-NHTMILBNSA-N
• XLogP: 1.15
• TPSA: 179.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.59
LogP ≤ 5	1.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[4-[[4-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-1,3,5-triazin-2-yl]amino]phenyl]morpholine-2-carboxamide?

The IUPAC name of (2S)-4-[4-[[4-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-1,3,5-triazin-2-yl]amino]phenyl]morpholine-2-carboxamide (CID 145052657) is (2S)-4-[4-[[4-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-1,3,5-triazin-2-yl]amino]phenyl]morpholine-2-carboxamide.

What is the SMILES notation for (2S)-4-[4-[[4-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-1,3,5-triazin-2-yl]amino]phenyl]morpholine-2-carboxamide?

The canonical SMILES for (2S)-4-[4-[[4-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-1,3,5-triazin-2-yl]amino]phenyl]morpholine-2-carboxamide is N#Cc1cc(-c2ncnc(Nc3ccc(N4CCO[C@H](C(N)=O)C4)cc3)n2)ccc1O[C@H]1CCN(C(=O)CO)C[C@H]1F.

What is the InChIKey of (2S)-4-[4-[[4-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-1,3,5-triazin-2-yl]amino]phenyl]morpholine-2-carboxamide?

The InChIKey is ZMEFBDUHGVVHNU-NHTMILBNSA-N. The full InChI is InChI=1S/C28H29FN8O5/c29-21-13-37(25(39)15-38)8-7-23(21)42-22-6-1-17(11-18(22)12-30)27-32-16-33-28(35-27)34-19-2-4-20(5-3-19)36-9-10-41-24(14-36)26(31)40/h1-6,11,16,21,23-24,38H,7-10,13-15H2,(H2,31,40)(H,32,33,34,35)/t21-,23+,24+/m1/s1.

What are the key properties of (2S)-4-[4-[[4-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-1,3,5-triazin-2-yl]amino]phenyl]morpholine-2-carboxamide?

(2S)-4-[4-[[4-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-1,3,5-triazin-2-yl]amino]phenyl]morpholine-2-carboxamide has a molecular weight of 576.59 g/mol, XLogP of 1.15, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[4-[[4-[3-cyano-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-1,3,5-triazin-2-yl]amino]phenyl]morpholine-2-carboxamide is sourced from PubChem (CID 145052657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).