2-[(3R,4S)-3-fluoro-1-pyridin-2-ylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile

C34H35FN8O2 — CID 121262277

IUPAC2-[(3R,4S)-3-fluoro-1-pyridin-2-ylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile
SMILESN#Cc1cc(-c2nccc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)ccc1O[C@H]1CCN(c2ccccn2)C[C@H]1F
InChIInChI=1S/C34H35FN8O2/c35-29-21-43(33-3-1-2-12-37-33)14-11-31(29)45-30-9-4-24(19-25(30)20-36)34-38-13-10-32(40-34)39-26-5-7-27(8-6-26)41-15-17-42(18-16-41)28-22-44-23-28/h1-10,12-13,19,28-29,31H,11,14-18,21-23H2,(H,38,39,40)/t29-,31+/m1/s1
InChIKeyXSWUDYYCOCNCPH-VEEOACQBSA-N
MW606.71 g/mol
LogP4.67
Rot. Bonds8

About 2-[(3R,4S)-3-fluoro-1-pyridin-2-ylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile

2-[(3R,4S)-3-fluoro-1-pyridin-2-ylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile (PubChem CID 121262277) has the molecular formula C34H35FN8O2 and a molecular weight of 606.71 g/mol. Its IUPAC name is 2-[(3R,4S)-3-fluoro-1-pyridin-2-ylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile.

Molecular Properties

Compound Name2-[(3R,4S)-3-fluoro-1-pyridin-2-ylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile
PubChem CID121262277
Molecular FormulaC34H35FN8O2
Molecular Weight606.71 g/mol
Exact Mass606.29
IUPAC Name2-[(3R,4S)-3-fluoro-1-pyridin-2-ylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile
SMILESN#Cc1cc(-c2nccc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)ccc1O[C@H]1CCN(c2ccccn2)C[C@H]1F
InChIInChI=1S/C34H35FN8O2/c35-29-21-43(33-3-1-2-12-37-33)14-11-31(29)45-30-9-4-24(19-25(30)20-36)34-38-13-10-32(40-34)39-26-5-7-27(8-6-26)41-15-17-42(18-16-41)28-22-44-23-28/h1-10,12-13,19,28-29,31H,11,14-18,21-23H2,(H,38,39,40)/t29-,31+/m1/s1
InChIKeyXSWUDYYCOCNCPH-VEEOACQBSA-N
XLogP4.67
TPSA102.67 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.71
LogP ≤ 54.67
H-Bond Donors ≤ 51
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-[(3R,4S)-3-fluoro-1-pyridin-2-ylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile?
The IUPAC name of 2-[(3R,4S)-3-fluoro-1-pyridin-2-ylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile (CID 121262277) is 2-[(3R,4S)-3-fluoro-1-pyridin-2-ylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile.
What is the SMILES notation for 2-[(3R,4S)-3-fluoro-1-pyridin-2-ylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile?
The canonical SMILES for 2-[(3R,4S)-3-fluoro-1-pyridin-2-ylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile is N#Cc1cc(-c2nccc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)ccc1O[C@H]1CCN(c2ccccn2)C[C@H]1F.
What is the InChIKey of 2-[(3R,4S)-3-fluoro-1-pyridin-2-ylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile?
The InChIKey is XSWUDYYCOCNCPH-VEEOACQBSA-N. The full InChI is InChI=1S/C34H35FN8O2/c35-29-21-43(33-3-1-2-12-37-33)14-11-31(29)45-30-9-4-24(19-25(30)20-36)34-38-13-10-32(40-34)39-26-5-7-27(8-6-26)41-15-17-42(18-16-41)28-22-44-23-28/h1-10,12-13,19,28-29,31H,11,14-18,21-23H2,(H,38,39,40)/t29-,31+/m1/s1.
What are the key properties of 2-[(3R,4S)-3-fluoro-1-pyridin-2-ylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile?
2-[(3R,4S)-3-fluoro-1-pyridin-2-ylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile has a molecular weight of 606.71 g/mol, XLogP of 4.67, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-fluoro-1-pyridin-2-ylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile is sourced from PubChem (CID 121262277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).