2-[(4S,5R)-1-(2-cyanoacetyl)-5-fluoro-3,3-dimethylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile

C33H36FN9O3 — CID 118980002

IUPAC2-[(4S,5R)-1-(2-cyanoacetyl)-5-fluoro-3,3-dimethylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
SMILESCC1(C)CN(C(=O)CC#N)C[C@@H](F)[C@H]1Oc1ccc(-c2ncnc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)cc1C#N
InChIInChI=1S/C33H36FN9O3/c1-33(2)20-43(29(44)9-10-35)17-27(34)30(33)46-28-8-3-22(15-23(28)16-36)31-37-21-38-32(40-31)39-24-4-6-25(7-5-24)41-11-13-42(14-12-41)26-18-45-19-26/h3-8,15,21,26-27,30H,9,11-14,17-20H2,1-2H3,(H,37,38,39,40)/t27-,30-/m1/s1
InChIKeyNUBDSDZKTJMNAA-POURPWNDSA-N
MW625.71 g/mol
LogP3.54
Rot. Bonds8

About 2-[(4S,5R)-1-(2-cyanoacetyl)-5-fluoro-3,3-dimethylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile

2-[(4S,5R)-1-(2-cyanoacetyl)-5-fluoro-3,3-dimethylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 118980002) has the molecular formula C33H36FN9O3 and a molecular weight of 625.71 g/mol. Its IUPAC name is 2-[(4S,5R)-1-(2-cyanoacetyl)-5-fluoro-3,3-dimethylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

Compound Name2-[(4S,5R)-1-(2-cyanoacetyl)-5-fluoro-3,3-dimethylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
PubChem CID118980002
Molecular FormulaC33H36FN9O3
Molecular Weight625.71 g/mol
Exact Mass625.29
IUPAC Name2-[(4S,5R)-1-(2-cyanoacetyl)-5-fluoro-3,3-dimethylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
SMILESCC1(C)CN(C(=O)CC#N)C[C@@H](F)[C@H]1Oc1ccc(-c2ncnc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)cc1C#N
InChIInChI=1S/C33H36FN9O3/c1-33(2)20-43(29(44)9-10-35)17-27(34)30(33)46-28-8-3-22(15-23(28)16-36)31-37-21-38-32(40-31)39-24-4-6-25(7-5-24)41-11-13-42(14-12-41)26-18-45-19-26/h3-8,15,21,26-27,30H,9,11-14,17-20H2,1-2H3,(H,37,38,39,40)/t27-,30-/m1/s1
InChIKeyNUBDSDZKTJMNAA-POURPWNDSA-N
XLogP3.54
TPSA143.53 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.71
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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,5R)-1-(2-cyanoacetyl)-5-fluoro-3,3-dimethylpiperidin-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-[(4S,5R)-1-(2-cyanoacetyl)-5-fluoro-3,3-dimethylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (CID 118980002) is 2-[(4S,5R)-1-(2-cyanoacetyl)-5-fluoro-3,3-dimethylpiperidin-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-[(4S,5R)-1-(2-cyanoacetyl)-5-fluoro-3,3-dimethylpiperidin-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-[(4S,5R)-1-(2-cyanoacetyl)-5-fluoro-3,3-dimethylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile is CC1(C)CN(C(=O)CC#N)C[C@@H](F)[C@H]1Oc1ccc(-c2ncnc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)cc1C#N.
What is the InChIKey of 2-[(4S,5R)-1-(2-cyanoacetyl)-5-fluoro-3,3-dimethylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?
The InChIKey is NUBDSDZKTJMNAA-POURPWNDSA-N. The full InChI is InChI=1S/C33H36FN9O3/c1-33(2)20-43(29(44)9-10-35)17-27(34)30(33)46-28-8-3-22(15-23(28)16-36)31-37-21-38-32(40-31)39-24-4-6-25(7-5-24)41-11-13-42(14-12-41)26-18-45-19-26/h3-8,15,21,26-27,30H,9,11-14,17-20H2,1-2H3,(H,37,38,39,40)/t27-,30-/m1/s1.
What are the key properties of 2-[(4S,5R)-1-(2-cyanoacetyl)-5-fluoro-3,3-dimethylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?
2-[(4S,5R)-1-(2-cyanoacetyl)-5-fluoro-3,3-dimethylpiperidin-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 625.71 g/mol, XLogP of 3.54, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S,5R)-1-(2-cyanoacetyl)-5-fluoro-3,3-dimethylpiperidin-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 118980002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).