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

C21H30F2N10O2 — CID 162740558

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

5-amino-1-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]pentan-1-one (PubChem CID 162740558) has the molecular formula C21H30F2N10O2 and a molecular weight of 492.54 g/mol. Its IUPAC name is 5-amino-1-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]pentan-1-one.

Molecular Properties

• Compound Name: 5-amino-1-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]pentan-1-one
• PubChem CID: 162740558
• Molecular Formula: C21H30F2N10O2
• Molecular Weight: 492.54 g/mol
• Exact Mass: 492.25
• IUPAC Name: 5-amino-1-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]pentan-1-one
• SMILES: NCCCCC(=O)N1CCN(c2nc(-c3cnc(N)nc3C(F)F)nc(N3CCOCC3)n2)CC1
• InChI: InChI=1S/C21H30F2N10O2/c22-17(23)16-14(13-26-19(25)27-16)18-28-20(30-21(29-18)33-9-11-35-12-10-33)32-7-5-31(6-8-32)15(34)3-1-2-4-24/h13,17H,1-12,24H2,(H2,25,26,27)
• InChIKey: YRQUKGGOMZOFLT-UHFFFAOYSA-N
• XLogP: 0.46
• TPSA: 152.51 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	0.46
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 5-amino-1-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]pentan-1-one?

The IUPAC name of 5-amino-1-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]pentan-1-one (CID 162740558) is 5-amino-1-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]pentan-1-one.

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

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

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

The InChIKey is YRQUKGGOMZOFLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F2N10O2/c22-17(23)16-14(13-26-19(25)27-16)18-28-20(30-21(29-18)33-9-11-35-12-10-33)32-7-5-31(6-8-32)15(34)3-1-2-4-24/h13,17H,1-12,24H2,(H2,25,26,27).

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

5-amino-1-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]pentan-1-one has a molecular weight of 492.54 g/mol, XLogP of 0.46, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-1-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]pentan-1-one is sourced from PubChem (CID 162740558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).