methyl 1-[3-amino-3-oxo-1-[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]cyclopropane-1-sulfonate

C20H21F3N6O5S — CID 87844067

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

methyl 1-[3-amino-3-oxo-1-[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]cyclopropane-1-sulfonate (PubChem CID 87844067) has the molecular formula C20H21F3N6O5S and a molecular weight of 514.49 g/mol. Its IUPAC name is methyl 1-[3-amino-3-oxo-1-[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]cyclopropane-1-sulfonate.

Molecular Properties

• Compound Name: methyl 1-[3-amino-3-oxo-1-[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]cyclopropane-1-sulfonate
• PubChem CID: 87844067
• Molecular Formula: C20H21F3N6O5S
• Molecular Weight: 514.49 g/mol
• Exact Mass: 514.12
• IUPAC Name: methyl 1-[3-amino-3-oxo-1-[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]cyclopropane-1-sulfonate
• SMILES: COS(=O)(=O)C1(C(CC(N)=O)Nc2nc(Nc3ccc4c(c3)CC(=O)N4)ncc2C(F)(F)F)CC1
• InChI: InChI=1S/C20H21F3N6O5S/c1-34-35(32,33)19(4-5-19)14(8-15(24)30)28-17-12(20(21,22)23)9-25-18(29-17)26-11-2-3-13-10(6-11)7-16(31)27-13/h2-3,6,9,14H,4-5,7-8H2,1H3,(H2,24,30)(H,27,31)(H2,25,26,28,29)
• InChIKey: WDFKSFCGWBJAKV-UHFFFAOYSA-N
• XLogP: 1.90
• TPSA: 165.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.49
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl 1-[3-amino-3-oxo-1-[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]cyclopropane-1-sulfonate (CID 87844067) is methyl 1-[3-amino-3-oxo-1-[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]cyclopropane-1-sulfonate.

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

The canonical SMILES for methyl 1-[3-amino-3-oxo-1-[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]cyclopropane-1-sulfonate is COS(=O)(=O)C1(C(CC(N)=O)Nc2nc(Nc3ccc4c(c3)CC(=O)N4)ncc2C(F)(F)F)CC1.

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

The InChIKey is WDFKSFCGWBJAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N6O5S/c1-34-35(32,33)19(4-5-19)14(8-15(24)30)28-17-12(20(21,22)23)9-25-18(29-17)26-11-2-3-13-10(6-11)7-16(31)27-13/h2-3,6,9,14H,4-5,7-8H2,1H3,(H2,24,30)(H,27,31)(H2,25,26,28,29).

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

methyl 1-[3-amino-3-oxo-1-[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]cyclopropane-1-sulfonate has a molecular weight of 514.49 g/mol, XLogP of 1.90, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[3-amino-3-oxo-1-[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]cyclopropane-1-sulfonate is sourced from PubChem (CID 87844067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).