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

C34H35FN8O2 — CID 121262155

About 2-[(3R,4S)-3-fluoro-1-pyridin-3-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-3-ylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile (PubChem CID 121262155) 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-3-ylpiperidin-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-pyridin-3-ylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile
• PubChem CID: 121262155
• Molecular Formula: C34H35FN8O2
• Molecular Weight: 606.71 g/mol
• Exact Mass: 606.29
• IUPAC Name: 2-[(3R,4S)-3-fluoro-1-pyridin-3-ylpiperidin-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(c2cccnc2)C[C@H]1F
• InChI: InChI=1S/C34H35FN8O2/c35-30-21-43(28-2-1-11-37-20-28)13-10-32(30)45-31-8-3-24(18-25(31)19-36)34-38-12-9-33(40-34)39-26-4-6-27(7-5-26)41-14-16-42(17-15-41)29-22-44-23-29/h1-9,11-12,18,20,29-30,32H,10,13-17,21-23H2,(H,38,39,40)/t30-,32+/m1/s1
• InChIKey: NGVDRRUBKLBLAG-BHYZAODMSA-N
• XLogP: 4.67
• TPSA: 102.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.71
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
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-pyridin-3-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-3-ylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile (CID 121262155) is 2-[(3R,4S)-3-fluoro-1-pyridin-3-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-3-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-3-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(c2cccnc2)C[C@H]1F.

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

The InChIKey is NGVDRRUBKLBLAG-BHYZAODMSA-N. The full InChI is InChI=1S/C34H35FN8O2/c35-30-21-43(28-2-1-11-37-20-28)13-10-32(30)45-31-8-3-24(18-25(31)19-36)34-38-12-9-33(40-34)39-26-4-6-27(7-5-26)41-14-16-42(17-15-41)29-22-44-23-29/h1-9,11-12,18,20,29-30,32H,10,13-17,21-23H2,(H,38,39,40)/t30-,32+/m1/s1.

What are the key properties of 2-[(3R,4S)-3-fluoro-1-pyridin-3-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-3-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-3-ylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile is sourced from PubChem (CID 121262155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).