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

C35H40FN7O4 — CID 157110119

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

2-[(3R,4S)-3-fluoro-1-[(1S,3R)-3-hydroxycyclopentanecarbonyl]piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile (PubChem CID 157110119) has the molecular formula C35H40FN7O4 and a molecular weight of 641.75 g/mol. Its IUPAC name is 2-[(3R,4S)-3-fluoro-1-[(1S,3R)-3-hydroxycyclopentanecarbonyl]piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[(3R,4S)-3-fluoro-1-[(1S,3R)-3-hydroxycyclopentanecarbonyl]piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile
• PubChem CID: 157110119
• Molecular Formula: C35H40FN7O4
• Molecular Weight: 641.75 g/mol
• Exact Mass: 641.31
• IUPAC Name: 2-[(3R,4S)-3-fluoro-1-[(1S,3R)-3-hydroxycyclopentanecarbonyl]piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile
• SMILES: N#Cc1cc(-c2nccc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)ccc1O[C@H]1CCN(C(=O)[C@H]2CC[C@@H](O)C2)C[C@H]1F
• InChI: InChI=1S/C35H40FN7O4/c36-30-20-43(35(45)24-1-7-29(44)18-24)12-10-32(30)47-31-8-2-23(17-25(31)19-37)34-38-11-9-33(40-34)39-26-3-5-27(6-4-26)41-13-15-42(16-14-41)28-21-46-22-28/h2-6,8-9,11,17,24,28-30,32,44H,1,7,10,12-16,18,20-22H2,(H,38,39,40)/t24-,29+,30+,32-/m0/s1
• InChIKey: CYUQIZRPTOXMBI-GTGVWTIDSA-N
• XLogP: 3.76
• TPSA: 127.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.75
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-fluoro-1-[(1S,3R)-3-hydroxycyclopentanecarbonyl]piperidin-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-[(1S,3R)-3-hydroxycyclopentanecarbonyl]piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile (CID 157110119) is 2-[(3R,4S)-3-fluoro-1-[(1S,3R)-3-hydroxycyclopentanecarbonyl]piperidin-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-[(1S,3R)-3-hydroxycyclopentanecarbonyl]piperidin-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-[(1S,3R)-3-hydroxycyclopentanecarbonyl]piperidin-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(C(=O)[C@H]2CC[C@@H](O)C2)C[C@H]1F.

What is the InChIKey of 2-[(3R,4S)-3-fluoro-1-[(1S,3R)-3-hydroxycyclopentanecarbonyl]piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile?

The InChIKey is CYUQIZRPTOXMBI-GTGVWTIDSA-N. The full InChI is InChI=1S/C35H40FN7O4/c36-30-20-43(35(45)24-1-7-29(44)18-24)12-10-32(30)47-31-8-2-23(17-25(31)19-37)34-38-11-9-33(40-34)39-26-3-5-27(6-4-26)41-13-15-42(16-14-41)28-21-46-22-28/h2-6,8-9,11,17,24,28-30,32,44H,1,7,10,12-16,18,20-22H2,(H,38,39,40)/t24-,29+,30+,32-/m0/s1.

What are the key properties of 2-[(3R,4S)-3-fluoro-1-[(1S,3R)-3-hydroxycyclopentanecarbonyl]piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile?

2-[(3R,4S)-3-fluoro-1-[(1S,3R)-3-hydroxycyclopentanecarbonyl]piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile has a molecular weight of 641.75 g/mol, XLogP of 3.76, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,4S)-3-fluoro-1-[(1S,3R)-3-hydroxycyclopentanecarbonyl]piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile is sourced from PubChem (CID 157110119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).