(E)-1-[4-[[4-[4-amino-6-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]oct-6-ene-1,5-dione

C26H36F2N10O2 — CID 171749356

About (E)-1-[4-[[4-[4-amino-6-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]oct-6-ene-1,5-dione

(E)-1-[4-[[4-[4-amino-6-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]oct-6-ene-1,5-dione (PubChem CID 171749356) has the molecular formula C26H36F2N10O2 and a molecular weight of 558.64 g/mol. Its IUPAC name is (E)-1-[4-[[4-[4-amino-6-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]oct-6-ene-1,5-dione.

Molecular Properties

• Compound Name: (E)-1-[4-[[4-[4-amino-6-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]oct-6-ene-1,5-dione
• PubChem CID: 171749356
• Molecular Formula: C26H36F2N10O2
• Molecular Weight: 558.64 g/mol
• Exact Mass: 558.30
• IUPAC Name: (E)-1-[4-[[4-[4-amino-6-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]oct-6-ene-1,5-dione
• SMILES: C/C=C/C(=O)CCCC(=O)N1CCC(CN2CCN(c3nc(N)nc(-c4cnc(N)nc4C(F)F)n3)CC2)CC1
• InChI: InChI=1S/C26H36F2N10O2/c1-2-4-18(39)5-3-6-20(40)37-9-7-17(8-10-37)16-36-11-13-38(14-12-36)26-34-23(33-25(30)35-26)19-15-31-24(29)32-21(19)22(27)28/h2,4,15,17,22H,3,5-14,16H2,1H3,(H2,29,31,32)(H2,30,33,34,35)/b4-2+
• InChIKey: OOXCGMLIPSQZFY-DUXPYHPUSA-N
• XLogP: 2.11
• TPSA: 160.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.64
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	2
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 (E)-1-[4-[[4-[4-amino-6-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]oct-6-ene-1,5-dione?

The IUPAC name of (E)-1-[4-[[4-[4-amino-6-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]oct-6-ene-1,5-dione (CID 171749356) is (E)-1-[4-[[4-[4-amino-6-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]oct-6-ene-1,5-dione.

What is the SMILES notation for (E)-1-[4-[[4-[4-amino-6-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]oct-6-ene-1,5-dione?

The canonical SMILES for (E)-1-[4-[[4-[4-amino-6-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]oct-6-ene-1,5-dione is C/C=C/C(=O)CCCC(=O)N1CCC(CN2CCN(c3nc(N)nc(-c4cnc(N)nc4C(F)F)n3)CC2)CC1.

What is the InChIKey of (E)-1-[4-[[4-[4-amino-6-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]oct-6-ene-1,5-dione?

The InChIKey is OOXCGMLIPSQZFY-DUXPYHPUSA-N. The full InChI is InChI=1S/C26H36F2N10O2/c1-2-4-18(39)5-3-6-20(40)37-9-7-17(8-10-37)16-36-11-13-38(14-12-36)26-34-23(33-25(30)35-26)19-15-31-24(29)32-21(19)22(27)28/h2,4,15,17,22H,3,5-14,16H2,1H3,(H2,29,31,32)(H2,30,33,34,35)/b4-2+.

What are the key properties of (E)-1-[4-[[4-[4-amino-6-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]oct-6-ene-1,5-dione?

(E)-1-[4-[[4-[4-amino-6-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]oct-6-ene-1,5-dione has a molecular weight of 558.64 g/mol, XLogP of 2.11, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-[[4-[4-amino-6-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]oct-6-ene-1,5-dione is sourced from PubChem (CID 171749356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).