2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile

C27H29FN8O — CID 118978975

About 2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile

2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 118978975) has the molecular formula C27H29FN8O and a molecular weight of 500.58 g/mol. Its IUPAC name is 2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
• PubChem CID: 118978975
• Molecular Formula: C27H29FN8O
• Molecular Weight: 500.58 g/mol
• Exact Mass: 500.24
• IUPAC Name: 2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
• SMILES: N#Cc1cc(-c2ncnc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)ccc1N1CC[C@H](F)C1
• InChI: InChI=1S/C27H29FN8O/c28-21-7-8-36(15-21)25-6-1-19(13-20(25)14-29)26-30-18-31-27(33-26)32-22-2-4-23(5-3-22)34-9-11-35(12-10-34)24-16-37-17-24/h1-6,13,18,21,24H,7-12,15-17H2,(H,30,31,32,33)/t21-/m0/s1
• InChIKey: VIWQXWZKZHSYLR-NRFANRHFSA-N
• XLogP: 3.22
• TPSA: 93.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.58
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[(3S)-3-fluoropyrrolidin-1-yl]-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?

The IUPAC name of 2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (CID 118978975) is 2-[(3S)-3-fluoropyrrolidin-1-yl]-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-[(3S)-3-fluoropyrrolidin-1-yl]-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?

The canonical SMILES for 2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile is N#Cc1cc(-c2ncnc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)ccc1N1CC[C@H](F)C1.

What is the InChIKey of 2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?

The InChIKey is VIWQXWZKZHSYLR-NRFANRHFSA-N. The full InChI is InChI=1S/C27H29FN8O/c28-21-7-8-36(15-21)25-6-1-19(13-20(25)14-29)26-30-18-31-27(33-26)32-22-2-4-23(5-3-22)34-9-11-35(12-10-34)24-16-37-17-24/h1-6,13,18,21,24H,7-12,15-17H2,(H,30,31,32,33)/t21-/m0/s1.

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

2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 500.58 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-3-fluoropyrrolidin-1-yl]-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 118978975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).