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

C25H34F2N10O2 — CID 171749402

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

1-[4-[[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 171749402) has the molecular formula C25H34F2N10O2 and a molecular weight of 544.61 g/mol. Its IUPAC name is 1-[4-[[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 171749402
• Molecular Formula: C25H34F2N10O2
• Molecular Weight: 544.61 g/mol
• Exact Mass: 544.28
• IUPAC Name: 1-[4-[[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(CN2CCN(c3nc(-c4cnc(N)nc4C(F)F)nc(N4CCOCC4)n3)CC2)CC1
• InChI: InChI=1S/C25H34F2N10O2/c1-2-19(38)35-5-3-17(4-6-35)16-34-7-9-36(10-8-34)24-31-22(18-15-29-23(28)30-20(18)21(26)27)32-25(33-24)37-11-13-39-14-12-37/h2,15,17,21H,1,3-14,16H2,(H2,28,29,30)
• InChIKey: NEKHVQLUOYTQBP-UHFFFAOYSA-N
• XLogP: 1.23
• TPSA: 129.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.61
LogP ≤ 5	1.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[4-[[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one (CID 171749402) is 1-[4-[[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[4-[[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(CN2CCN(c3nc(-c4cnc(N)nc4C(F)F)nc(N4CCOCC4)n3)CC2)CC1.

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

The InChIKey is NEKHVQLUOYTQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34F2N10O2/c1-2-19(38)35-5-3-17(4-6-35)16-34-7-9-36(10-8-34)24-31-22(18-15-29-23(28)30-20(18)21(26)27)32-25(33-24)37-11-13-39-14-12-37/h2,15,17,21H,1,3-14,16H2,(H2,28,29,30).

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

1-[4-[[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 544.61 g/mol, XLogP of 1.23, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 171749402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).