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

C31H39N9O4 — CID 67029387

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

N-[2-(methylamino)ethyl]-4-[[4-[4-(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 67029387) has the molecular formula C31H39N9O4 and a molecular weight of 601.71 g/mol. Its IUPAC name is N-[2-(methylamino)ethyl]-4-[[4-[4-(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: N-[2-(methylamino)ethyl]-4-[[4-[4-(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: 67029387
• Molecular Formula: C31H39N9O4
• Molecular Weight: 601.71 g/mol
• Exact Mass: 601.31
• IUPAC Name: N-[2-(methylamino)ethyl]-4-[[4-[4-(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: CNCCNC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4C)nc(N4C5CCC4COC5)n3)cc2)cc1
• InChI: InChI=1S/C31H39N9O4/c1-20-17-43-16-15-39(20)29-36-27(37-30(38-29)40-25-11-12-26(40)19-44-18-25)21-3-7-23(8-4-21)34-31(42)35-24-9-5-22(6-10-24)28(41)33-14-13-32-2/h3-10,20,25-26,32H,11-19H2,1-2H3,(H,33,41)(H2,34,35,42)
• InChIKey: QJHPCCBPCGJUKS-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 145.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.71
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(methylamino)ethyl]-4-[[4-[4-(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 N-[2-(methylamino)ethyl]-4-[[4-[4-(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 67029387) is N-[2-(methylamino)ethyl]-4-[[4-[4-(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 N-[2-(methylamino)ethyl]-4-[[4-[4-(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 N-[2-(methylamino)ethyl]-4-[[4-[4-(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 CNCCNC(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4C)nc(N4C5CCC4COC5)n3)cc2)cc1.

What is the InChIKey of N-[2-(methylamino)ethyl]-4-[[4-[4-(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 QJHPCCBPCGJUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N9O4/c1-20-17-43-16-15-39(20)29-36-27(37-30(38-29)40-25-11-12-26(40)19-44-18-25)21-3-7-23(8-4-21)34-31(42)35-24-9-5-22(6-10-24)28(41)33-14-13-32-2/h3-10,20,25-26,32H,11-19H2,1-2H3,(H,33,41)(H2,34,35,42).

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

N-[2-(methylamino)ethyl]-4-[[4-[4-(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 601.71 g/mol, XLogP of 2.72, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(methylamino)ethyl]-4-[[4-[4-(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 67029387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).