2-[4-[[3-[[4-[6-(3-aminopropylamino)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]-3-(trifluoromethyl)piperazin-1-yl]acetic acid;ethane

C28H37F3N8O2 — CID 144936689

About 2-[4-[[3-[[4-[6-(3-aminopropylamino)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]-3-(trifluoromethyl)piperazin-1-yl]acetic acid;ethane

2-[4-[[3-[[4-[6-(3-aminopropylamino)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]-3-(trifluoromethyl)piperazin-1-yl]acetic acid;ethane (PubChem CID 144936689) has the molecular formula C28H37F3N8O2 and a molecular weight of 574.65 g/mol. Its IUPAC name is 2-[4-[[3-[[4-[6-(3-aminopropylamino)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]-3-(trifluoromethyl)piperazin-1-yl]acetic acid;ethane.

Molecular Properties

• Compound Name: 2-[4-[[3-[[4-[6-(3-aminopropylamino)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]-3-(trifluoromethyl)piperazin-1-yl]acetic acid;ethane
• PubChem CID: 144936689
• Molecular Formula: C28H37F3N8O2
• Molecular Weight: 574.65 g/mol
• Exact Mass: 574.30
• IUPAC Name: 2-[4-[[3-[[4-[6-(3-aminopropylamino)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]-3-(trifluoromethyl)piperazin-1-yl]acetic acid;ethane
• SMILES: CC.NCCCNc1ccc(-c2ccnc(Nc3cccc(CN4CCN(CC(=O)O)CC4C(F)(F)F)c3)n2)cn1
• InChI: InChI=1S/C26H31F3N8O2.C2H6/c27-26(28,29)22-16-36(17-24(38)39)11-12-37(22)15-18-3-1-4-20(13-18)34-25-32-10-7-21(35-25)19-5-6-23(33-14-19)31-9-2-8-30;1-2/h1,3-7,10,13-14,22H,2,8-9,11-12,15-17,30H2,(H,31,33)(H,38,39)(H,32,34,35);1-2H3
• InChIKey: GCAAPMILXNCBQK-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 132.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.65
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[[4-[6-(3-aminopropylamino)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]-3-(trifluoromethyl)piperazin-1-yl]acetic acid;ethane?

The IUPAC name of 2-[4-[[3-[[4-[6-(3-aminopropylamino)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]-3-(trifluoromethyl)piperazin-1-yl]acetic acid;ethane (CID 144936689) is 2-[4-[[3-[[4-[6-(3-aminopropylamino)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]-3-(trifluoromethyl)piperazin-1-yl]acetic acid;ethane.

What is the SMILES notation for 2-[4-[[3-[[4-[6-(3-aminopropylamino)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]-3-(trifluoromethyl)piperazin-1-yl]acetic acid;ethane?

The canonical SMILES for 2-[4-[[3-[[4-[6-(3-aminopropylamino)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]-3-(trifluoromethyl)piperazin-1-yl]acetic acid;ethane is CC.NCCCNc1ccc(-c2ccnc(Nc3cccc(CN4CCN(CC(=O)O)CC4C(F)(F)F)c3)n2)cn1.

What is the InChIKey of 2-[4-[[3-[[4-[6-(3-aminopropylamino)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]-3-(trifluoromethyl)piperazin-1-yl]acetic acid;ethane?

The InChIKey is GCAAPMILXNCBQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N8O2.C2H6/c27-26(28,29)22-16-36(17-24(38)39)11-12-37(22)15-18-3-1-4-20(13-18)34-25-32-10-7-21(35-25)19-5-6-23(33-14-19)31-9-2-8-30;1-2/h1,3-7,10,13-14,22H,2,8-9,11-12,15-17,30H2,(H,31,33)(H,38,39)(H,32,34,35);1-2H3.

What are the key properties of 2-[4-[[3-[[4-[6-(3-aminopropylamino)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]-3-(trifluoromethyl)piperazin-1-yl]acetic acid;ethane?

2-[4-[[3-[[4-[6-(3-aminopropylamino)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]-3-(trifluoromethyl)piperazin-1-yl]acetic acid;ethane has a molecular weight of 574.65 g/mol, XLogP of 4.20, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[3-[[4-[6-(3-aminopropylamino)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]methyl]-3-(trifluoromethyl)piperazin-1-yl]acetic acid;ethane is sourced from PubChem (CID 144936689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).