2-[1-(4-piperazin-1-ylphenyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

C25H23F3N8 — CID 59414389

About 2-[1-(4-piperazin-1-ylphenyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

2-[1-(4-piperazin-1-ylphenyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (PubChem CID 59414389) has the molecular formula C25H23F3N8 and a molecular weight of 492.51 g/mol. Its IUPAC name is 2-[1-(4-piperazin-1-ylphenyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[1-(4-piperazin-1-ylphenyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
• PubChem CID: 59414389
• Molecular Formula: C25H23F3N8
• Molecular Weight: 492.51 g/mol
• Exact Mass: 492.20
• IUPAC Name: 2-[1-(4-piperazin-1-ylphenyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
• SMILES: CC(Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)c1ccc(N2CCNCC2)cc1
• InChI: InChI=1S/C25H23F3N8/c1-15(16-2-4-19(5-3-16)36-8-6-30-7-9-36)34-24-33-12-17(11-29)22(35-24)21-14-32-23-20(21)10-18(13-31-23)25(26,27)28/h2-5,10,12-15,30H,6-9H2,1H3,(H,31,32)(H,33,34,35)
• InChIKey: GIAZJUKCZUUBFW-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 105.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.51
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-piperazin-1-ylphenyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?

The IUPAC name of 2-[1-(4-piperazin-1-ylphenyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (CID 59414389) is 2-[1-(4-piperazin-1-ylphenyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.

What is the SMILES notation for 2-[1-(4-piperazin-1-ylphenyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?

The canonical SMILES for 2-[1-(4-piperazin-1-ylphenyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is CC(Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)c1ccc(N2CCNCC2)cc1.

What is the InChIKey of 2-[1-(4-piperazin-1-ylphenyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?

The InChIKey is GIAZJUKCZUUBFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N8/c1-15(16-2-4-19(5-3-16)36-8-6-30-7-9-36)34-24-33-12-17(11-29)22(35-24)21-14-32-23-20(21)10-18(13-31-23)25(26,27)28/h2-5,10,12-15,30H,6-9H2,1H3,(H,31,32)(H,33,34,35).

What are the key properties of 2-[1-(4-piperazin-1-ylphenyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?

2-[1-(4-piperazin-1-ylphenyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile has a molecular weight of 492.51 g/mol, XLogP of 4.49, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(4-piperazin-1-ylphenyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 59414389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).