4-[[4-[4-[4-(methylcarbamoylamino)phenyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide

C29H29N9O4 — CID 66585526

About 4-[[4-[4-[4-(methylcarbamoylamino)phenyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide

4-[[4-[4-[4-(methylcarbamoylamino)phenyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide (PubChem CID 66585526) has the molecular formula C29H29N9O4 and a molecular weight of 567.61 g/mol. Its IUPAC name is 4-[[4-[4-[4-(methylcarbamoylamino)phenyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide.

Molecular Properties

• Compound Name: 4-[[4-[4-[4-(methylcarbamoylamino)phenyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide
• PubChem CID: 66585526
• Molecular Formula: C29H29N9O4
• Molecular Weight: 567.61 g/mol
• Exact Mass: 567.23
• IUPAC Name: 4-[[4-[4-[4-(methylcarbamoylamino)phenyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide
• SMILES: CNC(=O)Nc1ccc(-c2nc(-c3ccc(NC(=O)Nc4ccc(C(N)=O)cc4)cc3)nc(N3CCOCC3)n2)cc1
• InChI: InChI=1S/C29H29N9O4/c1-31-28(40)32-21-10-4-19(5-11-21)25-35-26(37-27(36-25)38-14-16-42-17-15-38)20-6-12-23(13-7-20)34-29(41)33-22-8-2-18(3-9-22)24(30)39/h2-13H,14-17H2,1H3,(H2,30,39)(H2,31,32,40)(H2,33,34,41)
• InChIKey: MMTALXFZPSRJPR-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 176.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.61
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-[4-(methylcarbamoylamino)phenyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide?

The IUPAC name of 4-[[4-[4-[4-(methylcarbamoylamino)phenyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide (CID 66585526) is 4-[[4-[4-[4-(methylcarbamoylamino)phenyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide.

What is the SMILES notation for 4-[[4-[4-[4-(methylcarbamoylamino)phenyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide?

The canonical SMILES for 4-[[4-[4-[4-(methylcarbamoylamino)phenyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide is CNC(=O)Nc1ccc(-c2nc(-c3ccc(NC(=O)Nc4ccc(C(N)=O)cc4)cc3)nc(N3CCOCC3)n2)cc1.

What is the InChIKey of 4-[[4-[4-[4-(methylcarbamoylamino)phenyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide?

The InChIKey is MMTALXFZPSRJPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N9O4/c1-31-28(40)32-21-10-4-19(5-11-21)25-35-26(37-27(36-25)38-14-16-42-17-15-38)20-6-12-23(13-7-20)34-29(41)33-22-8-2-18(3-9-22)24(30)39/h2-13H,14-17H2,1H3,(H2,30,39)(H2,31,32,40)(H2,33,34,41).

What are the key properties of 4-[[4-[4-[4-(methylcarbamoylamino)phenyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide?

4-[[4-[4-[4-(methylcarbamoylamino)phenyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide has a molecular weight of 567.61 g/mol, XLogP of 3.54, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[4-[4-(methylcarbamoylamino)phenyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide is sourced from PubChem (CID 66585526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).