N-[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]hept-6-enyl]formamide

C28H40F2N10O3 — CID 165401978

About N-[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]hept-6-enyl]formamide

N-[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]hept-6-enyl]formamide (PubChem CID 165401978) has the molecular formula C28H40F2N10O3 and a molecular weight of 602.69 g/mol. Its IUPAC name is N-[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]hept-6-enyl]formamide.

Molecular Properties

• Compound Name: N-[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]hept-6-enyl]formamide
• PubChem CID: 165401978
• Molecular Formula: C28H40F2N10O3
• Molecular Weight: 602.69 g/mol
• Exact Mass: 602.33
• IUPAC Name: N-[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]hept-6-enyl]formamide
• SMILES: C=CCCC(CCCC(=O)N1CCN(c2nc(-c3cnc(N)nc3C(F)F)nc(N3CCOCC3)n2)CC1)CCNC=O
• InChI: InChI=1S/C28H40F2N10O3/c1-2-3-5-20(8-9-32-19-41)6-4-7-22(42)38-10-12-39(13-11-38)27-35-25(21-18-33-26(31)34-23(21)24(29)30)36-28(37-27)40-14-16-43-17-15-40/h2,18-20,24H,1,3-17H2,(H,32,41)(H2,31,33,34)
• InChIKey: GFZLRFNRXNENEV-UHFFFAOYSA-N
• XLogP: 2.22
• TPSA: 155.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.69
LogP ≤ 5	2.22
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[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]hept-6-enyl]formamide?

The IUPAC name of N-[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]hept-6-enyl]formamide (CID 165401978) is N-[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]hept-6-enyl]formamide.

What is the SMILES notation for N-[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]hept-6-enyl]formamide?

The canonical SMILES for N-[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]hept-6-enyl]formamide is C=CCCC(CCCC(=O)N1CCN(c2nc(-c3cnc(N)nc3C(F)F)nc(N3CCOCC3)n2)CC1)CCNC=O.

What is the InChIKey of N-[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]hept-6-enyl]formamide?

The InChIKey is GFZLRFNRXNENEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40F2N10O3/c1-2-3-5-20(8-9-32-19-41)6-4-7-22(42)38-10-12-39(13-11-38)27-35-25(21-18-33-26(31)34-23(21)24(29)30)36-28(37-27)40-14-16-43-17-15-40/h2,18-20,24H,1,3-17H2,(H,32,41)(H2,31,33,34).

What are the key properties of N-[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]hept-6-enyl]formamide?

N-[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]hept-6-enyl]formamide has a molecular weight of 602.69 g/mol, XLogP of 2.22, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[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]hept-6-enyl]formamide is sourced from PubChem (CID 165401978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).