N-methyl-N-[3-[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]morpholine-4-carboxamide

C22H26F3N7O3 — CID 68533377

About N-methyl-N-[3-[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]morpholine-4-carboxamide

N-methyl-N-[3-[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]morpholine-4-carboxamide (PubChem CID 68533377) has the molecular formula C22H26F3N7O3 and a molecular weight of 493.49 g/mol. Its IUPAC name is N-methyl-N-[3-[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]morpholine-4-carboxamide.

Molecular Properties

• Compound Name: N-methyl-N-[3-[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]morpholine-4-carboxamide
• PubChem CID: 68533377
• Molecular Formula: C22H26F3N7O3
• Molecular Weight: 493.49 g/mol
• Exact Mass: 493.20
• IUPAC Name: N-methyl-N-[3-[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]morpholine-4-carboxamide
• SMILES: CN(CCCNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F)C(=O)N1CCOCC1
• InChI: InChI=1S/C22H26F3N7O3/c1-31(21(34)32-7-9-35-10-8-32)6-2-5-26-19-16(22(23,24)25)13-27-20(30-19)28-15-3-4-17-14(11-15)12-18(33)29-17/h3-4,11,13H,2,5-10,12H2,1H3,(H,29,33)(H2,26,27,28,30)
• InChIKey: SEYCKJQCNUUPPN-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 111.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.49
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[3-[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]morpholine-4-carboxamide?

The IUPAC name of N-methyl-N-[3-[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]morpholine-4-carboxamide (CID 68533377) is N-methyl-N-[3-[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]morpholine-4-carboxamide.

What is the SMILES notation for N-methyl-N-[3-[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]morpholine-4-carboxamide?

The canonical SMILES for N-methyl-N-[3-[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]morpholine-4-carboxamide is CN(CCCNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F)C(=O)N1CCOCC1.

What is the InChIKey of N-methyl-N-[3-[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]morpholine-4-carboxamide?

The InChIKey is SEYCKJQCNUUPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N7O3/c1-31(21(34)32-7-9-35-10-8-32)6-2-5-26-19-16(22(23,24)25)13-27-20(30-19)28-15-3-4-17-14(11-15)12-18(33)29-17/h3-4,11,13H,2,5-10,12H2,1H3,(H,29,33)(H2,26,27,28,30).

What are the key properties of N-methyl-N-[3-[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]morpholine-4-carboxamide?

N-methyl-N-[3-[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]morpholine-4-carboxamide has a molecular weight of 493.49 g/mol, XLogP of 2.92, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-N-[3-[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]morpholine-4-carboxamide is sourced from PubChem (CID 68533377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).