2-[(1Z)-1,4,4-triamino-3-[3,5-diethyl-4-[5-[3-(methylamino)propyl]pyrimidin-2-yl]piperazin-1-yl]buta-1,3-dienyl]phenol

C26H40N8O — CID 153390572

About 2-[(1Z)-1,4,4-triamino-3-[3,5-diethyl-4-[5-[3-(methylamino)propyl]pyrimidin-2-yl]piperazin-1-yl]buta-1,3-dienyl]phenol

2-[(1Z)-1,4,4-triamino-3-[3,5-diethyl-4-[5-[3-(methylamino)propyl]pyrimidin-2-yl]piperazin-1-yl]buta-1,3-dienyl]phenol (PubChem CID 153390572) has the molecular formula C26H40N8O and a molecular weight of 480.66 g/mol. Its IUPAC name is 2-[(1Z)-1,4,4-triamino-3-[3,5-diethyl-4-[5-[3-(methylamino)propyl]pyrimidin-2-yl]piperazin-1-yl]buta-1,3-dienyl]phenol.

Molecular Properties

• Compound Name: 2-[(1Z)-1,4,4-triamino-3-[3,5-diethyl-4-[5-[3-(methylamino)propyl]pyrimidin-2-yl]piperazin-1-yl]buta-1,3-dienyl]phenol
• PubChem CID: 153390572
• Molecular Formula: C26H40N8O
• Molecular Weight: 480.66 g/mol
• Exact Mass: 480.33
• IUPAC Name: 2-[(1Z)-1,4,4-triamino-3-[3,5-diethyl-4-[5-[3-(methylamino)propyl]pyrimidin-2-yl]piperazin-1-yl]buta-1,3-dienyl]phenol
• SMILES: CCC1CN(C(/C=C(\N)c2ccccc2O)=C(N)N)CC(CC)N1c1ncc(CCCNC)cn1
• InChI: InChI=1S/C26H40N8O/c1-4-19-16-33(23(25(28)29)13-22(27)21-10-6-7-11-24(21)35)17-20(5-2)34(19)26-31-14-18(15-32-26)9-8-12-30-3/h6-7,10-11,13-15,19-20,30,35H,4-5,8-9,12,16-17,27-29H2,1-3H3/b22-13-
• InChIKey: RNRHTGQHDONKGO-XKZIYDEJSA-N
• XLogP: 2.10
• TPSA: 142.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.66
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1Z)-1,4,4-triamino-3-[3,5-diethyl-4-[5-[3-(methylamino)propyl]pyrimidin-2-yl]piperazin-1-yl]buta-1,3-dienyl]phenol?

The IUPAC name of 2-[(1Z)-1,4,4-triamino-3-[3,5-diethyl-4-[5-[3-(methylamino)propyl]pyrimidin-2-yl]piperazin-1-yl]buta-1,3-dienyl]phenol (CID 153390572) is 2-[(1Z)-1,4,4-triamino-3-[3,5-diethyl-4-[5-[3-(methylamino)propyl]pyrimidin-2-yl]piperazin-1-yl]buta-1,3-dienyl]phenol.

What is the SMILES notation for 2-[(1Z)-1,4,4-triamino-3-[3,5-diethyl-4-[5-[3-(methylamino)propyl]pyrimidin-2-yl]piperazin-1-yl]buta-1,3-dienyl]phenol?

The canonical SMILES for 2-[(1Z)-1,4,4-triamino-3-[3,5-diethyl-4-[5-[3-(methylamino)propyl]pyrimidin-2-yl]piperazin-1-yl]buta-1,3-dienyl]phenol is CCC1CN(C(/C=C(\N)c2ccccc2O)=C(N)N)CC(CC)N1c1ncc(CCCNC)cn1.

What is the InChIKey of 2-[(1Z)-1,4,4-triamino-3-[3,5-diethyl-4-[5-[3-(methylamino)propyl]pyrimidin-2-yl]piperazin-1-yl]buta-1,3-dienyl]phenol?

The InChIKey is RNRHTGQHDONKGO-XKZIYDEJSA-N. The full InChI is InChI=1S/C26H40N8O/c1-4-19-16-33(23(25(28)29)13-22(27)21-10-6-7-11-24(21)35)17-20(5-2)34(19)26-31-14-18(15-32-26)9-8-12-30-3/h6-7,10-11,13-15,19-20,30,35H,4-5,8-9,12,16-17,27-29H2,1-3H3/b22-13-.

What are the key properties of 2-[(1Z)-1,4,4-triamino-3-[3,5-diethyl-4-[5-[3-(methylamino)propyl]pyrimidin-2-yl]piperazin-1-yl]buta-1,3-dienyl]phenol?

2-[(1Z)-1,4,4-triamino-3-[3,5-diethyl-4-[5-[3-(methylamino)propyl]pyrimidin-2-yl]piperazin-1-yl]buta-1,3-dienyl]phenol has a molecular weight of 480.66 g/mol, XLogP of 2.10, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1Z)-1,4,4-triamino-3-[3,5-diethyl-4-[5-[3-(methylamino)propyl]pyrimidin-2-yl]piperazin-1-yl]buta-1,3-dienyl]phenol is sourced from PubChem (CID 153390572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).