(1Z,3E)-5-N,5-N-diethyl-3-[2-morpholin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-yl]hexa-1,3,5-triene-1,5-diamine

C28H37F3N8O — CID 142990735

About (1Z,3E)-5-N,5-N-diethyl-3-[2-morpholin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-yl]hexa-1,3,5-triene-1,5-diamine

(1Z,3E)-5-N,5-N-diethyl-3-[2-morpholin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-yl]hexa-1,3,5-triene-1,5-diamine (PubChem CID 142990735) has the molecular formula C28H37F3N8O and a molecular weight of 558.65 g/mol. Its IUPAC name is (1Z,3E)-5-N,5-N-diethyl-3-[2-morpholin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-yl]hexa-1,3,5-triene-1,5-diamine.

Molecular Properties

• Compound Name: (1Z,3E)-5-N,5-N-diethyl-3-[2-morpholin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-yl]hexa-1,3,5-triene-1,5-diamine
• PubChem CID: 142990735
• Molecular Formula: C28H37F3N8O
• Molecular Weight: 558.65 g/mol
• Exact Mass: 558.30
• IUPAC Name: (1Z,3E)-5-N,5-N-diethyl-3-[2-morpholin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-yl]hexa-1,3,5-triene-1,5-diamine
• SMILES: C=C(/C=C(\C=C/N)c1cc(N2CCN(c3ncccc3C(F)(F)F)CC2)nc(N2CCOCC2)n1)N(CC)CC
• InChI: InChI=1S/C28H37F3N8O/c1-4-36(5-2)21(3)19-22(8-9-32)24-20-25(35-27(34-24)39-15-17-40-18-16-39)37-11-13-38(14-12-37)26-23(28(29,30)31)7-6-10-33-26/h6-10,19-20H,3-5,11-18,32H2,1-2H3/b9-8-,22-19+
• InChIKey: QDYPHWSBBKAVIQ-VEPFGXTASA-N
• XLogP: 3.76
• TPSA: 86.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.65
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1Z,3E)-5-N,5-N-diethyl-3-[2-morpholin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-yl]hexa-1,3,5-triene-1,5-diamine?

The IUPAC name of (1Z,3E)-5-N,5-N-diethyl-3-[2-morpholin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-yl]hexa-1,3,5-triene-1,5-diamine (CID 142990735) is (1Z,3E)-5-N,5-N-diethyl-3-[2-morpholin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-yl]hexa-1,3,5-triene-1,5-diamine.

What is the SMILES notation for (1Z,3E)-5-N,5-N-diethyl-3-[2-morpholin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-yl]hexa-1,3,5-triene-1,5-diamine?

The canonical SMILES for (1Z,3E)-5-N,5-N-diethyl-3-[2-morpholin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-yl]hexa-1,3,5-triene-1,5-diamine is C=C(/C=C(\C=C/N)c1cc(N2CCN(c3ncccc3C(F)(F)F)CC2)nc(N2CCOCC2)n1)N(CC)CC.

What is the InChIKey of (1Z,3E)-5-N,5-N-diethyl-3-[2-morpholin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-yl]hexa-1,3,5-triene-1,5-diamine?

The InChIKey is QDYPHWSBBKAVIQ-VEPFGXTASA-N. The full InChI is InChI=1S/C28H37F3N8O/c1-4-36(5-2)21(3)19-22(8-9-32)24-20-25(35-27(34-24)39-15-17-40-18-16-39)37-11-13-38(14-12-37)26-23(28(29,30)31)7-6-10-33-26/h6-10,19-20H,3-5,11-18,32H2,1-2H3/b9-8-,22-19+.

What are the key properties of (1Z,3E)-5-N,5-N-diethyl-3-[2-morpholin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-yl]hexa-1,3,5-triene-1,5-diamine?

(1Z,3E)-5-N,5-N-diethyl-3-[2-morpholin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-yl]hexa-1,3,5-triene-1,5-diamine has a molecular weight of 558.65 g/mol, XLogP of 3.76, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1Z,3E)-5-N,5-N-diethyl-3-[2-morpholin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-yl]hexa-1,3,5-triene-1,5-diamine is sourced from PubChem (CID 142990735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).