1-[4-[4-[(1-tert-butylazetidin-3-yl)amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]-3-(4-methylphenyl)urea

C28H36N8O2 — CID 160887905

About 1-[4-[4-[(1-tert-butylazetidin-3-yl)amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]-3-(4-methylphenyl)urea

1-[4-[4-[(1-tert-butylazetidin-3-yl)amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]-3-(4-methylphenyl)urea (PubChem CID 160887905) has the molecular formula C28H36N8O2 and a molecular weight of 516.65 g/mol. Its IUPAC name is 1-[4-[4-[(1-tert-butylazetidin-3-yl)amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]-3-(4-methylphenyl)urea.

Molecular Properties

• Compound Name: 1-[4-[4-[(1-tert-butylazetidin-3-yl)amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]-3-(4-methylphenyl)urea
• PubChem CID: 160887905
• Molecular Formula: C28H36N8O2
• Molecular Weight: 516.65 g/mol
• Exact Mass: 516.30
• IUPAC Name: 1-[4-[4-[(1-tert-butylazetidin-3-yl)amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]-3-(4-methylphenyl)urea
• SMILES: Cc1ccc(NC(=O)Nc2ccc(-c3nc(NC4CN(C(C)(C)C)C4)nc(N4CCOCC4)n3)cc2)cc1
• InChI: InChI=1S/C28H36N8O2/c1-19-5-9-21(10-6-19)30-27(37)31-22-11-7-20(8-12-22)24-32-25(29-23-17-36(18-23)28(2,3)4)34-26(33-24)35-13-15-38-16-14-35/h5-12,23H,13-18H2,1-4H3,(H2,30,31,37)(H,29,32,33,34)
• InChIKey: SNWNODWKIPAFFS-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 107.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.65
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(1-tert-butylazetidin-3-yl)amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]-3-(4-methylphenyl)urea?

The IUPAC name of 1-[4-[4-[(1-tert-butylazetidin-3-yl)amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]-3-(4-methylphenyl)urea (CID 160887905) is 1-[4-[4-[(1-tert-butylazetidin-3-yl)amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]-3-(4-methylphenyl)urea.

What is the SMILES notation for 1-[4-[4-[(1-tert-butylazetidin-3-yl)amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]-3-(4-methylphenyl)urea?

The canonical SMILES for 1-[4-[4-[(1-tert-butylazetidin-3-yl)amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]-3-(4-methylphenyl)urea is Cc1ccc(NC(=O)Nc2ccc(-c3nc(NC4CN(C(C)(C)C)C4)nc(N4CCOCC4)n3)cc2)cc1.

What is the InChIKey of 1-[4-[4-[(1-tert-butylazetidin-3-yl)amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]-3-(4-methylphenyl)urea?

The InChIKey is SNWNODWKIPAFFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N8O2/c1-19-5-9-21(10-6-19)30-27(37)31-22-11-7-20(8-12-22)24-32-25(29-23-17-36(18-23)28(2,3)4)34-26(33-24)35-13-15-38-16-14-35/h5-12,23H,13-18H2,1-4H3,(H2,30,31,37)(H,29,32,33,34).

What are the key properties of 1-[4-[4-[(1-tert-butylazetidin-3-yl)amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]-3-(4-methylphenyl)urea?

1-[4-[4-[(1-tert-butylazetidin-3-yl)amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]-3-(4-methylphenyl)urea has a molecular weight of 516.65 g/mol, XLogP of 4.22, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[(1-tert-butylazetidin-3-yl)amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]-3-(4-methylphenyl)urea is sourced from PubChem (CID 160887905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).