N-[5-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-5-oxopentyl]-N-methylprop-2-enamide

C25H34F2N10O3 — CID 165402001

About N-[5-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-5-oxopentyl]-N-methylprop-2-enamide

N-[5-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-5-oxopentyl]-N-methylprop-2-enamide (PubChem CID 165402001) has the molecular formula C25H34F2N10O3 and a molecular weight of 560.61 g/mol. Its IUPAC name is N-[5-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-5-oxopentyl]-N-methylprop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-5-oxopentyl]-N-methylprop-2-enamide
• PubChem CID: 165402001
• Molecular Formula: C25H34F2N10O3
• Molecular Weight: 560.61 g/mol
• Exact Mass: 560.28
• IUPAC Name: N-[5-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-5-oxopentyl]-N-methylprop-2-enamide
• SMILES: C=CC(=O)N(C)CCCCC(=O)N1CCN(c2nc(-c3cnc(N)nc3C(F)F)nc(N3CCOCC3)n2)CC1
• InChI: InChI=1S/C25H34F2N10O3/c1-3-18(38)34(2)7-5-4-6-19(39)35-8-10-36(11-9-35)24-31-22(17-16-29-23(28)30-20(17)21(26)27)32-25(33-24)37-12-14-40-15-13-37/h3,16,21H,1,4-15H2,2H3,(H2,28,29,30)
• InChIKey: BZWMOCYUHCGXQW-UHFFFAOYSA-N
• XLogP: 1.15
• TPSA: 146.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.61
LogP ≤ 5	1.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-5-oxopentyl]-N-methylprop-2-enamide?

The IUPAC name of N-[5-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-5-oxopentyl]-N-methylprop-2-enamide (CID 165402001) is N-[5-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-5-oxopentyl]-N-methylprop-2-enamide.

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

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

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

The InChIKey is BZWMOCYUHCGXQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34F2N10O3/c1-3-18(38)34(2)7-5-4-6-19(39)35-8-10-36(11-9-35)24-31-22(17-16-29-23(28)30-20(17)21(26)27)32-25(33-24)37-12-14-40-15-13-37/h3,16,21H,1,4-15H2,2H3,(H2,28,29,30).

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

N-[5-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-5-oxopentyl]-N-methylprop-2-enamide has a molecular weight of 560.61 g/mol, XLogP of 1.15, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-5-oxopentyl]-N-methylprop-2-enamide is sourced from PubChem (CID 165402001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).