methane;5-[6-(1-methylsulfonylcyclopropyl)-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine;sulfanide;trimethyl-[5-[6-(1-methylsulfonylcyclopropyl)-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)-2-pyridinyl]azanium

C40H52F6N10O6S3 — CID 159079115

About methane;5-[6-(1-methylsulfonylcyclopropyl)-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine;sulfanide;trimethyl-[5-[6-(1-methylsulfonylcyclopropyl)-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)-2-pyridinyl]azanium

methane;5-[6-(1-methylsulfonylcyclopropyl)-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine;sulfanide;trimethyl-[5-[6-(1-methylsulfonylcyclopropyl)-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)-2-pyridinyl]azanium (PubChem CID 159079115) has the molecular formula C40H52F6N10O6S3 and a molecular weight of 979.11 g/mol. Its IUPAC name is methane;5-[6-(1-methylsulfonylcyclopropyl)-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine;sulfanide;trimethyl-[5-[6-(1-methylsulfonylcyclopropyl)-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)-2-pyridinyl]azanium.

Molecular Properties

• Compound Name: methane;5-[6-(1-methylsulfonylcyclopropyl)-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine;sulfanide;trimethyl-[5-[6-(1-methylsulfonylcyclopropyl)-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)-2-pyridinyl]azanium
• PubChem CID: 159079115
• Molecular Formula: C40H52F6N10O6S3
• Molecular Weight: 979.11 g/mol
• Exact Mass: 978.31
• IUPAC Name: methane;5-[6-(1-methylsulfonylcyclopropyl)-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine;sulfanide;trimethyl-[5-[6-(1-methylsulfonylcyclopropyl)-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)-2-pyridinyl]azanium
• SMILES: C.CS(=O)(=O)C1(c2cc(-c3cnc(N)cc3C(F)(F)F)nc(N3CCOCC3)n2)CC1.C[N+](C)(C)c1cc(C(F)(F)F)c(-c2cc(C3(S(C)(=O)=O)CC3)nc(N3CCOCC3)n2)cn1.[SH-]
• InChI: InChI=1S/C21H27F3N5O3S.C18H20F3N5O3S.CH4.H2S/c1-29(2,3)18-11-15(21(22,23)24)14(13-25-18)16-12-17(20(5-6-20)33(4,30)31)27-19(26-16)28-7-9-32-10-8-28;1-30(27,28)17(2-3-17)14-9-13(24-16(25-14)26-4-6-29-7-5-26)11-10-23-15(22)8-12(11)18(19,20)21;;/h11-13H,5-10H2,1-4H3;8-10H,2-7H2,1H3,(H2,22,23);1H4;1H2/q+1;;;/p-1
• InChIKey: ODPYXBZERCWLGT-UHFFFAOYSA-M
• XLogP: 5.00
• TPSA: 196.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	979.11
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methane;5-[6-(1-methylsulfonylcyclopropyl)-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine;sulfanide;trimethyl-[5-[6-(1-methylsulfonylcyclopropyl)-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)-2-pyridinyl]azanium?

The IUPAC name of methane;5-[6-(1-methylsulfonylcyclopropyl)-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine;sulfanide;trimethyl-[5-[6-(1-methylsulfonylcyclopropyl)-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)-2-pyridinyl]azanium (CID 159079115) is methane;5-[6-(1-methylsulfonylcyclopropyl)-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine;sulfanide;trimethyl-[5-[6-(1-methylsulfonylcyclopropyl)-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)-2-pyridinyl]azanium.

What is the SMILES notation for methane;5-[6-(1-methylsulfonylcyclopropyl)-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine;sulfanide;trimethyl-[5-[6-(1-methylsulfonylcyclopropyl)-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)-2-pyridinyl]azanium?

The canonical SMILES for methane;5-[6-(1-methylsulfonylcyclopropyl)-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine;sulfanide;trimethyl-[5-[6-(1-methylsulfonylcyclopropyl)-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)-2-pyridinyl]azanium is C.CS(=O)(=O)C1(c2cc(-c3cnc(N)cc3C(F)(F)F)nc(N3CCOCC3)n2)CC1.C[N+](C)(C)c1cc(C(F)(F)F)c(-c2cc(C3(S(C)(=O)=O)CC3)nc(N3CCOCC3)n2)cn1.[SH-].

What is the InChIKey of methane;5-[6-(1-methylsulfonylcyclopropyl)-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine;sulfanide;trimethyl-[5-[6-(1-methylsulfonylcyclopropyl)-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)-2-pyridinyl]azanium?

The InChIKey is ODPYXBZERCWLGT-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H27F3N5O3S.C18H20F3N5O3S.CH4.H2S/c1-29(2,3)18-11-15(21(22,23)24)14(13-25-18)16-12-17(20(5-6-20)33(4,30)31)27-19(26-16)28-7-9-32-10-8-28;1-30(27,28)17(2-3-17)14-9-13(24-16(25-14)26-4-6-29-7-5-26)11-10-23-15(22)8-12(11)18(19,20)21;;/h11-13H,5-10H2,1-4H3;8-10H,2-7H2,1H3,(H2,22,23);1H4;1H2/q+1;;;/p-1.

What are the key properties of methane;5-[6-(1-methylsulfonylcyclopropyl)-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine;sulfanide;trimethyl-[5-[6-(1-methylsulfonylcyclopropyl)-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)-2-pyridinyl]azanium?

methane;5-[6-(1-methylsulfonylcyclopropyl)-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine;sulfanide;trimethyl-[5-[6-(1-methylsulfonylcyclopropyl)-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)-2-pyridinyl]azanium has a molecular weight of 979.11 g/mol, XLogP of 5.00, 9 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for methane;5-[6-(1-methylsulfonylcyclopropyl)-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine;sulfanide;trimethyl-[5-[6-(1-methylsulfonylcyclopropyl)-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)-2-pyridinyl]azanium is sourced from PubChem (CID 159079115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).