4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbaldehyde;(E)-1-(4-methylpiperidin-1-yl)hept-5-ene-1,4-dione

C30H42F2N10O4 — CID 165402065

About 4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbaldehyde;(E)-1-(4-methylpiperidin-1-yl)hept-5-ene-1,4-dione

4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbaldehyde;(E)-1-(4-methylpiperidin-1-yl)hept-5-ene-1,4-dione (PubChem CID 165402065) has the molecular formula C30H42F2N10O4 and a molecular weight of 644.73 g/mol. Its IUPAC name is 4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbaldehyde;(E)-1-(4-methylpiperidin-1-yl)hept-5-ene-1,4-dione.

Molecular Properties

• Compound Name: 4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbaldehyde;(E)-1-(4-methylpiperidin-1-yl)hept-5-ene-1,4-dione
• PubChem CID: 165402065
• Molecular Formula: C30H42F2N10O4
• Molecular Weight: 644.73 g/mol
• Exact Mass: 644.34
• IUPAC Name: 4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbaldehyde;(E)-1-(4-methylpiperidin-1-yl)hept-5-ene-1,4-dione
• SMILES: C/C=C/C(=O)CCC(=O)N1CCC(C)CC1.Nc1ncc(-c2nc(N3CCOCC3)nc(N3CCN(C=O)CC3)n2)c(C(F)F)n1
• InChI: InChI=1S/C17H21F2N9O2.C13H21NO2/c18-13(19)12-11(9-21-15(20)22-12)14-23-16(27-3-1-26(10-29)2-4-27)25-17(24-14)28-5-7-30-8-6-28;1-3-4-12(15)5-6-13(16)14-9-7-11(2)8-10-14/h9-10,13H,1-8H2,(H2,20,21,22);3-4,11H,5-10H2,1-2H3/b;4-3+
• InChIKey: GXEURQKLUWGVNI-SCBDLNNBSA-N
• XLogP: 2.13
• TPSA: 163.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.73
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbaldehyde;(E)-1-(4-methylpiperidin-1-yl)hept-5-ene-1,4-dione?

The IUPAC name of 4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbaldehyde;(E)-1-(4-methylpiperidin-1-yl)hept-5-ene-1,4-dione (CID 165402065) is 4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbaldehyde;(E)-1-(4-methylpiperidin-1-yl)hept-5-ene-1,4-dione.

What is the SMILES notation for 4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbaldehyde;(E)-1-(4-methylpiperidin-1-yl)hept-5-ene-1,4-dione?

The canonical SMILES for 4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbaldehyde;(E)-1-(4-methylpiperidin-1-yl)hept-5-ene-1,4-dione is C/C=C/C(=O)CCC(=O)N1CCC(C)CC1.Nc1ncc(-c2nc(N3CCOCC3)nc(N3CCN(C=O)CC3)n2)c(C(F)F)n1.

What is the InChIKey of 4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbaldehyde;(E)-1-(4-methylpiperidin-1-yl)hept-5-ene-1,4-dione?

The InChIKey is GXEURQKLUWGVNI-SCBDLNNBSA-N. The full InChI is InChI=1S/C17H21F2N9O2.C13H21NO2/c18-13(19)12-11(9-21-15(20)22-12)14-23-16(27-3-1-26(10-29)2-4-27)25-17(24-14)28-5-7-30-8-6-28;1-3-4-12(15)5-6-13(16)14-9-7-11(2)8-10-14/h9-10,13H,1-8H2,(H2,20,21,22);3-4,11H,5-10H2,1-2H3/b;4-3+.

What are the key properties of 4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbaldehyde;(E)-1-(4-methylpiperidin-1-yl)hept-5-ene-1,4-dione?

4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbaldehyde;(E)-1-(4-methylpiperidin-1-yl)hept-5-ene-1,4-dione has a molecular weight of 644.73 g/mol, XLogP of 2.13, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbaldehyde;(E)-1-(4-methylpiperidin-1-yl)hept-5-ene-1,4-dione is sourced from PubChem (CID 165402065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).