N-[(E)-3-[4-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-4-oxobutyl]-8-(3-fluoropyrrolidin-1-yl)oct-6-enyl]formamide

C33H48F3N11O3 — CID 165402074

About N-[(E)-3-[4-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-4-oxobutyl]-8-(3-fluoropyrrolidin-1-yl)oct-6-enyl]formamide

N-[(E)-3-[4-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-4-oxobutyl]-8-(3-fluoropyrrolidin-1-yl)oct-6-enyl]formamide (PubChem CID 165402074) has the molecular formula C33H48F3N11O3 and a molecular weight of 703.82 g/mol. Its IUPAC name is N-[(E)-3-[4-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-4-oxobutyl]-8-(3-fluoropyrrolidin-1-yl)oct-6-enyl]formamide.

Molecular Properties

• Compound Name: N-[(E)-3-[4-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-4-oxobutyl]-8-(3-fluoropyrrolidin-1-yl)oct-6-enyl]formamide
• PubChem CID: 165402074
• Molecular Formula: C33H48F3N11O3
• Molecular Weight: 703.82 g/mol
• Exact Mass: 703.39
• IUPAC Name: N-[(E)-3-[4-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-4-oxobutyl]-8-(3-fluoropyrrolidin-1-yl)oct-6-enyl]formamide
• SMILES: Nc1ncc(-c2nc(N3CCOCC3)nc(N3CCN(C(=O)CCCC(CC/C=C/CN4CCC(F)C4)CCNC=O)CC3)n2)c(C(F)F)n1
• InChI: InChI=1S/C33H48F3N11O3/c34-25-9-12-44(22-25)11-3-1-2-5-24(8-10-38-23-48)6-4-7-27(49)45-13-15-46(16-14-45)32-41-30(26-21-39-31(37)40-28(26)29(35)36)42-33(43-32)47-17-19-50-20-18-47/h1,3,21,23-25,29H,2,4-20,22H2,(H,38,48)(H2,37,39,40)/b3-1+
• InChIKey: AXJPZGLYURSYSJ-HNQUOIGGSA-N
• XLogP: 2.64
• TPSA: 158.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.82
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[4-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-4-oxobutyl]-8-(3-fluoropyrrolidin-1-yl)oct-6-enyl]formamide?

The IUPAC name of N-[(E)-3-[4-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-4-oxobutyl]-8-(3-fluoropyrrolidin-1-yl)oct-6-enyl]formamide (CID 165402074) is N-[(E)-3-[4-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-4-oxobutyl]-8-(3-fluoropyrrolidin-1-yl)oct-6-enyl]formamide.

What is the SMILES notation for N-[(E)-3-[4-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-4-oxobutyl]-8-(3-fluoropyrrolidin-1-yl)oct-6-enyl]formamide?

The canonical SMILES for N-[(E)-3-[4-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-4-oxobutyl]-8-(3-fluoropyrrolidin-1-yl)oct-6-enyl]formamide is Nc1ncc(-c2nc(N3CCOCC3)nc(N3CCN(C(=O)CCCC(CC/C=C/CN4CCC(F)C4)CCNC=O)CC3)n2)c(C(F)F)n1.

What is the InChIKey of N-[(E)-3-[4-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-4-oxobutyl]-8-(3-fluoropyrrolidin-1-yl)oct-6-enyl]formamide?

The InChIKey is AXJPZGLYURSYSJ-HNQUOIGGSA-N. The full InChI is InChI=1S/C33H48F3N11O3/c34-25-9-12-44(22-25)11-3-1-2-5-24(8-10-38-23-48)6-4-7-27(49)45-13-15-46(16-14-45)32-41-30(26-21-39-31(37)40-28(26)29(35)36)42-33(43-32)47-17-19-50-20-18-47/h1,3,21,23-25,29H,2,4-20,22H2,(H,38,48)(H2,37,39,40)/b3-1+.

What are the key properties of N-[(E)-3-[4-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-4-oxobutyl]-8-(3-fluoropyrrolidin-1-yl)oct-6-enyl]formamide?

N-[(E)-3-[4-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-4-oxobutyl]-8-(3-fluoropyrrolidin-1-yl)oct-6-enyl]formamide has a molecular weight of 703.82 g/mol, XLogP of 2.64, 17 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[4-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-4-oxobutyl]-8-(3-fluoropyrrolidin-1-yl)oct-6-enyl]formamide is sourced from PubChem (CID 165402074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).