5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]-2-[1-(3H-pyrrole-2-carbonyl)piperidin-4-yl]oxybenzonitrile

C33H35N9O3 — CID 147522127

About 5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]-2-[1-(3H-pyrrole-2-carbonyl)piperidin-4-yl]oxybenzonitrile

5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]-2-[1-(3H-pyrrole-2-carbonyl)piperidin-4-yl]oxybenzonitrile (PubChem CID 147522127) has the molecular formula C33H35N9O3 and a molecular weight of 605.70 g/mol. Its IUPAC name is 5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]-2-[1-(3H-pyrrole-2-carbonyl)piperidin-4-yl]oxybenzonitrile.

Molecular Properties

• Compound Name: 5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]-2-[1-(3H-pyrrole-2-carbonyl)piperidin-4-yl]oxybenzonitrile
• PubChem CID: 147522127
• Molecular Formula: C33H35N9O3
• Molecular Weight: 605.70 g/mol
• Exact Mass: 605.29
• IUPAC Name: 5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]-2-[1-(3H-pyrrole-2-carbonyl)piperidin-4-yl]oxybenzonitrile
• SMILES: N#Cc1cc(-c2ncnc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)ccc1OC1CCN(C(=O)C2=NC=CC2)CC1
• InChI: InChI=1S/C33H35N9O3/c34-19-24-18-23(3-8-30(24)45-28-9-12-42(13-10-28)32(43)29-2-1-11-35-29)31-36-22-37-33(39-31)38-25-4-6-26(7-5-25)40-14-16-41(17-15-40)27-20-44-21-27/h1,3-8,11,18,22,27-28H,2,9-10,12-17,20-21H2,(H,36,37,38,39)
• InChIKey: FLJLVLPAVVYRGZ-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 132.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.70
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]-2-[1-(3H-pyrrole-2-carbonyl)piperidin-4-yl]oxybenzonitrile?

The IUPAC name of 5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]-2-[1-(3H-pyrrole-2-carbonyl)piperidin-4-yl]oxybenzonitrile (CID 147522127) is 5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]-2-[1-(3H-pyrrole-2-carbonyl)piperidin-4-yl]oxybenzonitrile.

What is the SMILES notation for 5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]-2-[1-(3H-pyrrole-2-carbonyl)piperidin-4-yl]oxybenzonitrile?

The canonical SMILES for 5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]-2-[1-(3H-pyrrole-2-carbonyl)piperidin-4-yl]oxybenzonitrile is N#Cc1cc(-c2ncnc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)ccc1OC1CCN(C(=O)C2=NC=CC2)CC1.

What is the InChIKey of 5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]-2-[1-(3H-pyrrole-2-carbonyl)piperidin-4-yl]oxybenzonitrile?

The InChIKey is FLJLVLPAVVYRGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N9O3/c34-19-24-18-23(3-8-30(24)45-28-9-12-42(13-10-28)32(43)29-2-1-11-35-29)31-36-22-37-33(39-31)38-25-4-6-26(7-5-25)40-14-16-41(17-15-40)27-20-44-21-27/h1,3-8,11,18,22,27-28H,2,9-10,12-17,20-21H2,(H,36,37,38,39).

What are the key properties of 5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]-2-[1-(3H-pyrrole-2-carbonyl)piperidin-4-yl]oxybenzonitrile?

5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]-2-[1-(3H-pyrrole-2-carbonyl)piperidin-4-yl]oxybenzonitrile has a molecular weight of 605.70 g/mol, XLogP of 3.40, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]-2-[1-(3H-pyrrole-2-carbonyl)piperidin-4-yl]oxybenzonitrile is sourced from PubChem (CID 147522127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).