1-[3-[[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]methyl]azetidin-1-yl]-7-methyloct-6-ene-1,5-dione

C29H40F2N10O3 — CID 171749454

About 1-[3-[[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]methyl]azetidin-1-yl]-7-methyloct-6-ene-1,5-dione

1-[3-[[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]methyl]azetidin-1-yl]-7-methyloct-6-ene-1,5-dione (PubChem CID 171749454) has the molecular formula C29H40F2N10O3 and a molecular weight of 614.70 g/mol. Its IUPAC name is 1-[3-[[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]methyl]azetidin-1-yl]-7-methyloct-6-ene-1,5-dione.

Molecular Properties

• Compound Name: 1-[3-[[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]methyl]azetidin-1-yl]-7-methyloct-6-ene-1,5-dione
• PubChem CID: 171749454
• Molecular Formula: C29H40F2N10O3
• Molecular Weight: 614.70 g/mol
• Exact Mass: 614.33
• IUPAC Name: 1-[3-[[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]methyl]azetidin-1-yl]-7-methyloct-6-ene-1,5-dione
• SMILES: CC(C)=CC(=O)CCCC(=O)N1CC(CN2CCN(c3nc(-c4cnc(N)nc4C(F)F)nc(N4CCOCC4)n3)CC2)C1
• InChI: InChI=1S/C29H40F2N10O3/c1-19(2)14-21(42)4-3-5-23(43)41-17-20(18-41)16-38-6-8-39(9-7-38)28-35-26(22-15-33-27(32)34-24(22)25(30)31)36-29(37-28)40-10-12-44-13-11-40/h14-15,20,25H,3-13,16-18H2,1-2H3,(H2,32,33,34)
• InChIKey: BXTHALVNWXWBLM-UHFFFAOYSA-N
• XLogP: 1.97
• TPSA: 146.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.70
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]methyl]azetidin-1-yl]-7-methyloct-6-ene-1,5-dione?

The IUPAC name of 1-[3-[[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]methyl]azetidin-1-yl]-7-methyloct-6-ene-1,5-dione (CID 171749454) is 1-[3-[[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]methyl]azetidin-1-yl]-7-methyloct-6-ene-1,5-dione.

What is the SMILES notation for 1-[3-[[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]methyl]azetidin-1-yl]-7-methyloct-6-ene-1,5-dione?

The canonical SMILES for 1-[3-[[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]methyl]azetidin-1-yl]-7-methyloct-6-ene-1,5-dione is CC(C)=CC(=O)CCCC(=O)N1CC(CN2CCN(c3nc(-c4cnc(N)nc4C(F)F)nc(N4CCOCC4)n3)CC2)C1.

What is the InChIKey of 1-[3-[[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]methyl]azetidin-1-yl]-7-methyloct-6-ene-1,5-dione?

The InChIKey is BXTHALVNWXWBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40F2N10O3/c1-19(2)14-21(42)4-3-5-23(43)41-17-20(18-41)16-38-6-8-39(9-7-38)28-35-26(22-15-33-27(32)34-24(22)25(30)31)36-29(37-28)40-10-12-44-13-11-40/h14-15,20,25H,3-13,16-18H2,1-2H3,(H2,32,33,34).

What are the key properties of 1-[3-[[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]methyl]azetidin-1-yl]-7-methyloct-6-ene-1,5-dione?

1-[3-[[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]methyl]azetidin-1-yl]-7-methyloct-6-ene-1,5-dione has a molecular weight of 614.70 g/mol, XLogP of 1.97, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]methyl]azetidin-1-yl]-7-methyloct-6-ene-1,5-dione is sourced from PubChem (CID 171749454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).