2-[(2R,4R)-1-(2-hydroxypropanoyl)-2-methylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile

About 2-[(2R,4R)-1-(2-hydroxypropanoyl)-2-methylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile

2-[(2R,4R)-1-(2-hydroxypropanoyl)-2-methylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 118979123) has the molecular formula C32H38N8O4 and a molecular weight of 598.71 g/mol. Its IUPAC name is 2-[(2R,4R)-1-(2-hydroxypropanoyl)-2-methylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

Compound Name	2-[(2R,4R)-1-(2-hydroxypropanoyl)-2-methylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
PubChem CID	118979123
Molecular Formula	C32H38N8O4
Molecular Weight	598.71 g/mol
Exact Mass	598.30
IUPAC Name	2-[(2R,4R)-1-(2-hydroxypropanoyl)-2-methylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
SMILES	CC(O)C(=O)N1CC[C@@H](Oc2ccc(-c3ncnc(Nc4ccc(N5CCN(C6COC6)CC5)cc4)n3)cc2C#N)C[C@H]1C
InChI	InChI=1S/C32H38N8O4/c1-21-15-28(9-10-40(21)31(42)22(2)41)44-29-8-3-23(16-24(29)17-33)30-34-20-35-32(37-30)36-25-4-6-26(7-5-25)38-11-13-39(14-12-38)27-18-43-19-27/h3-8,16,20-22,27-28,41H,9-15,18-19H2,1-2H3,(H,34,35,36,37)/t21-,22?,28-/m1/s1
InChIKey	WXHYZVLRPXCVBN-SUNKILADSA-N
XLogP	2.81
TPSA	139.97 Å²
H-Bond Donors	2
H-Bond Acceptors	11
Rotatable Bonds	8
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.71
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4R)-1-(2-hydroxypropanoyl)-2-methylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?

The IUPAC name of 2-[(2R,4R)-1-(2-hydroxypropanoyl)-2-methylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (CID 118979123) is 2-[(2R,4R)-1-(2-hydroxypropanoyl)-2-methylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile.

What is the SMILES notation for 2-[(2R,4R)-1-(2-hydroxypropanoyl)-2-methylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?

The canonical SMILES for 2-[(2R,4R)-1-(2-hydroxypropanoyl)-2-methylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile is CC(O)C(=O)N1CC[C@@H](Oc2ccc(-c3ncnc(Nc4ccc(N5CCN(C6COC6)CC5)cc4)n3)cc2C#N)C[C@H]1C.

What is the InChIKey of 2-[(2R,4R)-1-(2-hydroxypropanoyl)-2-methylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?

The InChIKey is WXHYZVLRPXCVBN-SUNKILADSA-N. The full InChI is InChI=1S/C32H38N8O4/c1-21-15-28(9-10-40(21)31(42)22(2)41)44-29-8-3-23(16-24(29)17-33)30-34-20-35-32(37-30)36-25-4-6-26(7-5-25)38-11-13-39(14-12-38)27-18-43-19-27/h3-8,16,20-22,27-28,41H,9-15,18-19H2,1-2H3,(H,34,35,36,37)/t21-,22?,28-/m1/s1.

What are the key properties of 2-[(2R,4R)-1-(2-hydroxypropanoyl)-2-methylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?

2-[(2R,4R)-1-(2-hydroxypropanoyl)-2-methylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 598.71 g/mol, XLogP of 2.81, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,4R)-1-(2-hydroxypropanoyl)-2-methylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 118979123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).