N'-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-N-[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]ethane-1,2-diamine

C22H35N11O2 — CID 155812807

About N'-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-N-[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]ethane-1,2-diamine

N'-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-N-[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]ethane-1,2-diamine (PubChem CID 155812807) has the molecular formula C22H35N11O2 and a molecular weight of 485.60 g/mol. Its IUPAC name is N'-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-N-[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]ethane-1,2-diamine.

Molecular Properties

• Compound Name: N'-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-N-[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]ethane-1,2-diamine
• PubChem CID: 155812807
• Molecular Formula: C22H35N11O2
• Molecular Weight: 485.60 g/mol
• Exact Mass: 485.30
• IUPAC Name: N'-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-N-[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]ethane-1,2-diamine
• SMILES: CN1CCN(c2ccnc(NCCNc3nc(N4CCOCC4)nc(N4CCOCC4)n3)n2)CC1
• InChI: InChI=1S/C22H35N11O2/c1-30-6-8-31(9-7-30)18-2-3-23-19(26-18)24-4-5-25-20-27-21(32-10-14-34-15-11-32)29-22(28-20)33-12-16-35-17-13-33/h2-3H,4-17H2,1H3,(H,23,24,26)(H,25,27,28,29)
• InChIKey: QPWHTJMVECCKER-UHFFFAOYSA-N
• XLogP: -0.39
• TPSA: 119.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.60
LogP ≤ 5	-0.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-N-[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]ethane-1,2-diamine?

The IUPAC name of N'-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-N-[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]ethane-1,2-diamine (CID 155812807) is N'-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-N-[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]ethane-1,2-diamine.

What is the SMILES notation for N'-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-N-[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]ethane-1,2-diamine?

The canonical SMILES for N'-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-N-[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]ethane-1,2-diamine is CN1CCN(c2ccnc(NCCNc3nc(N4CCOCC4)nc(N4CCOCC4)n3)n2)CC1.

What is the InChIKey of N'-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-N-[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]ethane-1,2-diamine?

The InChIKey is QPWHTJMVECCKER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N11O2/c1-30-6-8-31(9-7-30)18-2-3-23-19(26-18)24-4-5-25-20-27-21(32-10-14-34-15-11-32)29-22(28-20)33-12-16-35-17-13-33/h2-3H,4-17H2,1H3,(H,23,24,26)(H,25,27,28,29).

What are the key properties of N'-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-N-[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]ethane-1,2-diamine?

N'-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-N-[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]ethane-1,2-diamine has a molecular weight of 485.60 g/mol, XLogP of -0.39, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-N-[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]ethane-1,2-diamine is sourced from PubChem (CID 155812807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).