1-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-4-(methylamino)butan-1-one

C21H30F2N10O2 — CID 165401956

About 1-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-4-(methylamino)butan-1-one

1-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-4-(methylamino)butan-1-one (PubChem CID 165401956) has the molecular formula C21H30F2N10O2 and a molecular weight of 492.54 g/mol. Its IUPAC name is 1-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-4-(methylamino)butan-1-one.

Molecular Properties

• Compound Name: 1-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-4-(methylamino)butan-1-one
• PubChem CID: 165401956
• Molecular Formula: C21H30F2N10O2
• Molecular Weight: 492.54 g/mol
• Exact Mass: 492.25
• IUPAC Name: 1-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-4-(methylamino)butan-1-one
• SMILES: CNCCCC(=O)N1CCN(c2nc(-c3cnc(N)nc3C(F)F)nc(N3CCOCC3)n2)CC1
• InChI: InChI=1S/C21H30F2N10O2/c1-25-4-2-3-15(34)31-5-7-32(8-6-31)20-28-18(14-13-26-19(24)27-16(14)17(22)23)29-21(30-20)33-9-11-35-12-10-33/h13,17,25H,2-12H2,1H3,(H2,24,26,27)
• InChIKey: JNFSACZXXTVTAW-UHFFFAOYSA-N
• XLogP: 0.33
• TPSA: 138.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.54
LogP ≤ 5	0.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-4-(methylamino)butan-1-one?

The IUPAC name of 1-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-4-(methylamino)butan-1-one (CID 165401956) is 1-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-4-(methylamino)butan-1-one.

What is the SMILES notation for 1-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-4-(methylamino)butan-1-one?

The canonical SMILES for 1-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-4-(methylamino)butan-1-one is CNCCCC(=O)N1CCN(c2nc(-c3cnc(N)nc3C(F)F)nc(N3CCOCC3)n2)CC1.

What is the InChIKey of 1-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-4-(methylamino)butan-1-one?

The InChIKey is JNFSACZXXTVTAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F2N10O2/c1-25-4-2-3-15(34)31-5-7-32(8-6-31)20-28-18(14-13-26-19(24)27-16(14)17(22)23)29-21(30-20)33-9-11-35-12-10-33/h13,17,25H,2-12H2,1H3,(H2,24,26,27).

What are the key properties of 1-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-4-(methylamino)butan-1-one?

1-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-4-(methylamino)butan-1-one has a molecular weight of 492.54 g/mol, XLogP of 0.33, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-4-(methylamino)butan-1-one is sourced from PubChem (CID 165401956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).