4-[[4-[4-[(3R)-3-methylmorpholin-4-yl]-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide

C28H32N8O4 — CID 67029069

About 4-[[4-[4-[(3R)-3-methylmorpholin-4-yl]-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide

4-[[4-[4-[(3R)-3-methylmorpholin-4-yl]-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide (PubChem CID 67029069) has the molecular formula C28H32N8O4 and a molecular weight of 544.62 g/mol. Its IUPAC name is 4-[[4-[4-[(3R)-3-methylmorpholin-4-yl]-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide.

Molecular Properties

• Compound Name: 4-[[4-[4-[(3R)-3-methylmorpholin-4-yl]-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide
• PubChem CID: 67029069
• Molecular Formula: C28H32N8O4
• Molecular Weight: 544.62 g/mol
• Exact Mass: 544.25
• IUPAC Name: 4-[[4-[4-[(3R)-3-methylmorpholin-4-yl]-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide
• SMILES: C[C@@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3ccc(C(N)=O)cc3)cc2)nc(N2C3CCC2COC3)n1
• InChI: InChI=1S/C28H32N8O4/c1-17-14-39-13-12-35(17)26-32-25(33-27(34-26)36-22-10-11-23(36)16-40-15-22)19-4-8-21(9-5-19)31-28(38)30-20-6-2-18(3-7-20)24(29)37/h2-9,17,22-23H,10-16H2,1H3,(H2,29,37)(H2,30,31,38)/t17-,22?,23?/m1/s1
• InChIKey: XGVRABFJRVNDRG-UIFUMHDPSA-N
• XLogP: 2.87
• TPSA: 147.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.62
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-[(3R)-3-methylmorpholin-4-yl]-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide?

The IUPAC name of 4-[[4-[4-[(3R)-3-methylmorpholin-4-yl]-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide (CID 67029069) is 4-[[4-[4-[(3R)-3-methylmorpholin-4-yl]-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide.

What is the SMILES notation for 4-[[4-[4-[(3R)-3-methylmorpholin-4-yl]-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide?

The canonical SMILES for 4-[[4-[4-[(3R)-3-methylmorpholin-4-yl]-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide is C[C@@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3ccc(C(N)=O)cc3)cc2)nc(N2C3CCC2COC3)n1.

What is the InChIKey of 4-[[4-[4-[(3R)-3-methylmorpholin-4-yl]-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide?

The InChIKey is XGVRABFJRVNDRG-UIFUMHDPSA-N. The full InChI is InChI=1S/C28H32N8O4/c1-17-14-39-13-12-35(17)26-32-25(33-27(34-26)36-22-10-11-23(36)16-40-15-22)19-4-8-21(9-5-19)31-28(38)30-20-6-2-18(3-7-20)24(29)37/h2-9,17,22-23H,10-16H2,1H3,(H2,29,37)(H2,30,31,38)/t17-,22?,23?/m1/s1.

What are the key properties of 4-[[4-[4-[(3R)-3-methylmorpholin-4-yl]-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide?

4-[[4-[4-[(3R)-3-methylmorpholin-4-yl]-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide has a molecular weight of 544.62 g/mol, XLogP of 2.87, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[4-[(3R)-3-methylmorpholin-4-yl]-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzamide is sourced from PubChem (CID 67029069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).