5-[4-[4-[2-[amino(hydroxy)methyl]morpholin-4-yl]anilino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile

C29H33FN8O5 — CID 139353578

About 5-[4-[4-[2-[amino(hydroxy)methyl]morpholin-4-yl]anilino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile

5-[4-[4-[2-[amino(hydroxy)methyl]morpholin-4-yl]anilino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile (PubChem CID 139353578) has the molecular formula C29H33FN8O5 and a molecular weight of 592.63 g/mol. Its IUPAC name is 5-[4-[4-[2-[amino(hydroxy)methyl]morpholin-4-yl]anilino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile.

Molecular Properties

• Compound Name: 5-[4-[4-[2-[amino(hydroxy)methyl]morpholin-4-yl]anilino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile
• PubChem CID: 139353578
• Molecular Formula: C29H33FN8O5
• Molecular Weight: 592.63 g/mol
• Exact Mass: 592.26
• IUPAC Name: 5-[4-[4-[2-[amino(hydroxy)methyl]morpholin-4-yl]anilino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile
• SMILES: C[C@H](O)C(=O)N1CC[C@H](Oc2ccc(-c3ncnc(Nc4ccc(N5CCOC(C(N)O)C5)cc4)n3)cc2C#N)[C@H](F)C1
• InChI: InChI=1S/C29H33FN8O5/c1-17(39)28(41)38-9-8-24(22(30)14-38)43-23-7-2-18(12-19(23)13-31)27-33-16-34-29(36-27)35-20-3-5-21(6-4-20)37-10-11-42-25(15-37)26(32)40/h2-7,12,16-17,22,24-26,39-40H,8-11,14-15,32H2,1H3,(H,33,34,35,36)/t17-,22+,24-,25?,26?/m0/s1
• InChIKey: PLXVJCUVDVCTOT-HAGNGPNNSA-N
• XLogP: 1.33
• TPSA: 182.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.63
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[2-[amino(hydroxy)methyl]morpholin-4-yl]anilino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile?

The IUPAC name of 5-[4-[4-[2-[amino(hydroxy)methyl]morpholin-4-yl]anilino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile (CID 139353578) is 5-[4-[4-[2-[amino(hydroxy)methyl]morpholin-4-yl]anilino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile.

What is the SMILES notation for 5-[4-[4-[2-[amino(hydroxy)methyl]morpholin-4-yl]anilino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile?

The canonical SMILES for 5-[4-[4-[2-[amino(hydroxy)methyl]morpholin-4-yl]anilino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile is C[C@H](O)C(=O)N1CC[C@H](Oc2ccc(-c3ncnc(Nc4ccc(N5CCOC(C(N)O)C5)cc4)n3)cc2C#N)[C@H](F)C1.

What is the InChIKey of 5-[4-[4-[2-[amino(hydroxy)methyl]morpholin-4-yl]anilino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile?

The InChIKey is PLXVJCUVDVCTOT-HAGNGPNNSA-N. The full InChI is InChI=1S/C29H33FN8O5/c1-17(39)28(41)38-9-8-24(22(30)14-38)43-23-7-2-18(12-19(23)13-31)27-33-16-34-29(36-27)35-20-3-5-21(6-4-20)37-10-11-42-25(15-37)26(32)40/h2-7,12,16-17,22,24-26,39-40H,8-11,14-15,32H2,1H3,(H,33,34,35,36)/t17-,22+,24-,25?,26?/m0/s1.

What are the key properties of 5-[4-[4-[2-[amino(hydroxy)methyl]morpholin-4-yl]anilino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile?

5-[4-[4-[2-[amino(hydroxy)methyl]morpholin-4-yl]anilino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile has a molecular weight of 592.63 g/mol, XLogP of 1.33, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-[2-[amino(hydroxy)methyl]morpholin-4-yl]anilino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile is sourced from PubChem (CID 139353578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).