N-[2-[[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-[(E)-5-oxooct-6-enyl]amino]ethyl]formamide

C23H31F2N9O3 — CID 165402007

About N-[2-[[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-[(E)-5-oxooct-6-enyl]amino]ethyl]formamide

N-[2-[[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-[(E)-5-oxooct-6-enyl]amino]ethyl]formamide (PubChem CID 165402007) has the molecular formula C23H31F2N9O3 and a molecular weight of 519.56 g/mol. Its IUPAC name is N-[2-[[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-[(E)-5-oxooct-6-enyl]amino]ethyl]formamide.

Molecular Properties

• Compound Name: N-[2-[[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-[(E)-5-oxooct-6-enyl]amino]ethyl]formamide
• PubChem CID: 165402007
• Molecular Formula: C23H31F2N9O3
• Molecular Weight: 519.56 g/mol
• Exact Mass: 519.25
• IUPAC Name: N-[2-[[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-[(E)-5-oxooct-6-enyl]amino]ethyl]formamide
• SMILES: C/C=C/C(=O)CCCCN(CCNC=O)c1nc(-c2cnc(N)nc2C(F)F)nc(N2CCOCC2)n1
• InChI: InChI=1S/C23H31F2N9O3/c1-2-5-16(36)6-3-4-8-33(9-7-27-15-35)22-30-20(17-14-28-21(26)29-18(17)19(24)25)31-23(32-22)34-10-12-37-13-11-34/h2,5,14-15,19H,3-4,6-13H2,1H3,(H,27,35)(H2,26,28,29)/b5-2+
• InChIKey: SEFKCIPLMIVIFK-GORDUTHDSA-N
• XLogP: 1.55
• TPSA: 152.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.56
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-[2-[[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-[(E)-5-oxooct-6-enyl]amino]ethyl]formamide?

The IUPAC name of N-[2-[[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-[(E)-5-oxooct-6-enyl]amino]ethyl]formamide (CID 165402007) is N-[2-[[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-[(E)-5-oxooct-6-enyl]amino]ethyl]formamide.

What is the SMILES notation for N-[2-[[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-[(E)-5-oxooct-6-enyl]amino]ethyl]formamide?

The canonical SMILES for N-[2-[[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-[(E)-5-oxooct-6-enyl]amino]ethyl]formamide is C/C=C/C(=O)CCCCN(CCNC=O)c1nc(-c2cnc(N)nc2C(F)F)nc(N2CCOCC2)n1.

What is the InChIKey of N-[2-[[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-[(E)-5-oxooct-6-enyl]amino]ethyl]formamide?

The InChIKey is SEFKCIPLMIVIFK-GORDUTHDSA-N. The full InChI is InChI=1S/C23H31F2N9O3/c1-2-5-16(36)6-3-4-8-33(9-7-27-15-35)22-30-20(17-14-28-21(26)29-18(17)19(24)25)31-23(32-22)34-10-12-37-13-11-34/h2,5,14-15,19H,3-4,6-13H2,1H3,(H,27,35)(H2,26,28,29)/b5-2+.

What are the key properties of N-[2-[[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-[(E)-5-oxooct-6-enyl]amino]ethyl]formamide?

N-[2-[[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-[(E)-5-oxooct-6-enyl]amino]ethyl]formamide has a molecular weight of 519.56 g/mol, XLogP of 1.55, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-[(E)-5-oxooct-6-enyl]amino]ethyl]formamide is sourced from PubChem (CID 165402007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).