2-[2-cyclopropyl-6-[2-(methoxymethyl)imidazo[1,2-a]pyrimidin-6-yl]-3-pyridinyl]-5-[(E,5Z)-5-[[methyl(trihydroxymethyl)amino]methylidene]-2-oxonon-6-en-3-yl]-5-azaspiro[2.4]heptan-4-one;2-[5-[(E)-4-(4,4-dimethylhexan-2-ylimino)-5,5,5-trifluoropent-2-en-2-yl]-2-pyridinyl]propan-2-ol;ethane

C57H79F3N8O7 — CID 178058116

IUPAC2-[2-cyclopropyl-6-[2-(methoxymethyl)imidazo[1,2-a]pyrimidin-6-yl]-3-pyridinyl]-5-[(E,5Z)-5-[[methyl(trihydroxymethyl)amino]methylidene]-2-oxonon-6-en-3-yl]-5-azaspiro[2.4]heptan-4-one;2-[5-[(E)-4-(4,4-dimethylhexan-2-ylimino)-5,5,5-trifluoropent-2-en-2-yl]-2-pyridinyl]propan-2-ol;ethane
SMILESCC.CC/C=C/C(=C\N(C)C(O)(O)O)CC(C(C)=O)N1CCC2(CC2c2ccc(-c3cnc4nc(COC)cn4c3)nc2C2CC2)C1=O.CCC(C)(C)CC(C)/N=C(/C=C(\C)c1ccc(C(C)(C)O)nc1)C(F)(F)F
InChIInChI=1S/C34H42N6O6.C21H31F3N2O.C2H6/c1-5-6-7-22(17-38(3)34(43,44)45)14-29(21(2)41)40-13-12-33(31(40)42)15-27(33)26-10-11-28(37-30(26)23-8-9-23)24-16-35-32-36-25(20-46-4)19-39(32)18-24;1-8-19(4,5)12-15(3)26-18(21(22,23)24)11-14(2)16-9-10-17(25-13-16)20(6,7)27;1-2/h6-7,10-11,16-19,23,27,29,43-45H,5,8-9,12-15,20H2,1-4H3;9-11,13,15,27H,8,12H2,1-7H3;1-2H3/b7-6+,22-17+;14-11+,26-18-;
InChIKeyAHUPIMSYNUGJBV-LVGFVQMHSA-N
MW1045.30 g/mol
LogP10.20
Rot. Bonds20

About 2-[2-cyclopropyl-6-[2-(methoxymethyl)imidazo[1,2-a]pyrimidin-6-yl]-3-pyridinyl]-5-[(E,5Z)-5-[[methyl(trihydroxymethyl)amino]methylidene]-2-oxonon-6-en-3-yl]-5-azaspiro[2.4]heptan-4-one;2-[5-[(E)-4-(4,4-dimethylhexan-2-ylimino)-5,5,5-trifluoropent-2-en-2-yl]-2-pyridinyl]propan-2-ol;ethane

2-[2-cyclopropyl-6-[2-(methoxymethyl)imidazo[1,2-a]pyrimidin-6-yl]-3-pyridinyl]-5-[(E,5Z)-5-[[methyl(trihydroxymethyl)amino]methylidene]-2-oxonon-6-en-3-yl]-5-azaspiro[2.4]heptan-4-one;2-[5-[(E)-4-(4,4-dimethylhexan-2-ylimino)-5,5,5-trifluoropent-2-en-2-yl]-2-pyridinyl]propan-2-ol;ethane (PubChem CID 178058116) has the molecular formula C57H79F3N8O7 and a molecular weight of 1045.30 g/mol. Its IUPAC name is 2-[2-cyclopropyl-6-[2-(methoxymethyl)imidazo[1,2-a]pyrimidin-6-yl]-3-pyridinyl]-5-[(E,5Z)-5-[[methyl(trihydroxymethyl)amino]methylidene]-2-oxonon-6-en-3-yl]-5-azaspiro[2.4]heptan-4-one;2-[5-[(E)-4-(4,4-dimethylhexan-2-ylimino)-5,5,5-trifluoropent-2-en-2-yl]-2-pyridinyl]propan-2-ol;ethane.

Molecular Properties

Compound Name2-[2-cyclopropyl-6-[2-(methoxymethyl)imidazo[1,2-a]pyrimidin-6-yl]-3-pyridinyl]-5-[(E,5Z)-5-[[methyl(trihydroxymethyl)amino]methylidene]-2-oxonon-6-en-3-yl]-5-azaspiro[2.4]heptan-4-one;2-[5-[(E)-4-(4,4-dimethylhexan-2-ylimino)-5,5,5-trifluoropent-2-en-2-yl]-2-pyridinyl]propan-2-ol;ethane
PubChem CID178058116
Molecular FormulaC57H79F3N8O7
Molecular Weight1045.30 g/mol
Exact Mass1044.60
IUPAC Name2-[2-cyclopropyl-6-[2-(methoxymethyl)imidazo[1,2-a]pyrimidin-6-yl]-3-pyridinyl]-5-[(E,5Z)-5-[[methyl(trihydroxymethyl)amino]methylidene]-2-oxonon-6-en-3-yl]-5-azaspiro[2.4]heptan-4-one;2-[5-[(E)-4-(4,4-dimethylhexan-2-ylimino)-5,5,5-trifluoropent-2-en-2-yl]-2-pyridinyl]propan-2-ol;ethane
SMILESCC.CC/C=C/C(=C\N(C)C(O)(O)O)CC(C(C)=O)N1CCC2(CC2c2ccc(-c3cnc4nc(COC)cn4c3)nc2C2CC2)C1=O.CCC(C)(C)CC(C)/N=C(/C=C(\C)c1ccc(C(C)(C)O)nc1)C(F)(F)F
InChIInChI=1S/C34H42N6O6.C21H31F3N2O.C2H6/c1-5-6-7-22(17-38(3)34(43,44)45)14-29(21(2)41)40-13-12-33(31(40)42)15-27(33)26-10-11-28(37-30(26)23-8-9-23)24-16-35-32-36-25(20-46-4)19-39(32)18-24;1-8-19(4,5)12-15(3)26-18(21(22,23)24)11-14(2)16-9-10-17(25-13-16)20(6,7)27;1-2/h6-7,10-11,16-19,23,27,29,43-45H,5,8-9,12-15,20H2,1-4H3;9-11,13,15,27H,8,12H2,1-7H3;1-2H3/b7-6+,22-17+;14-11+,26-18-;
InChIKeyAHUPIMSYNUGJBV-LVGFVQMHSA-N
XLogP10.20
TPSA199.10 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001045.30
LogP ≤ 510.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-[2-cyclopropyl-6-[2-(methoxymethyl)imidazo[1,2-a]pyrimidin-6-yl]-3-pyridinyl]-5-[(E,5Z)-5-[[methyl(trihydroxymethyl)amino]methylidene]-2-oxonon-6-en-3-yl]-5-azaspiro[2.4]heptan-4-one;2-[5-[(E)-4-(4,4-dimethylhexan-2-ylimino)-5,5,5-trifluoropent-2-en-2-yl]-2-pyridinyl]propan-2-ol;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-cyclopropyl-6-[2-(methoxymethyl)imidazo[1,2-a]pyrimidin-6-yl]-3-pyridinyl]-5-[(E,5Z)-5-[[methyl(trihydroxymethyl)amino]methylidene]-2-oxonon-6-en-3-yl]-5-azaspiro[2.4]heptan-4-one;2-[5-[(E)-4-(4,4-dimethylhexan-2-ylimino)-5,5,5-trifluoropent-2-en-2-yl]-2-pyridinyl]propan-2-ol;ethane?
The IUPAC name of 2-[2-cyclopropyl-6-[2-(methoxymethyl)imidazo[1,2-a]pyrimidin-6-yl]-3-pyridinyl]-5-[(E,5Z)-5-[[methyl(trihydroxymethyl)amino]methylidene]-2-oxonon-6-en-3-yl]-5-azaspiro[2.4]heptan-4-one;2-[5-[(E)-4-(4,4-dimethylhexan-2-ylimino)-5,5,5-trifluoropent-2-en-2-yl]-2-pyridinyl]propan-2-ol;ethane (CID 178058116) is 2-[2-cyclopropyl-6-[2-(methoxymethyl)imidazo[1,2-a]pyrimidin-6-yl]-3-pyridinyl]-5-[(E,5Z)-5-[[methyl(trihydroxymethyl)amino]methylidene]-2-oxonon-6-en-3-yl]-5-azaspiro[2.4]heptan-4-one;2-[5-[(E)-4-(4,4-dimethylhexan-2-ylimino)-5,5,5-trifluoropent-2-en-2-yl]-2-pyridinyl]propan-2-ol;ethane.
What is the SMILES notation for 2-[2-cyclopropyl-6-[2-(methoxymethyl)imidazo[1,2-a]pyrimidin-6-yl]-3-pyridinyl]-5-[(E,5Z)-5-[[methyl(trihydroxymethyl)amino]methylidene]-2-oxonon-6-en-3-yl]-5-azaspiro[2.4]heptan-4-one;2-[5-[(E)-4-(4,4-dimethylhexan-2-ylimino)-5,5,5-trifluoropent-2-en-2-yl]-2-pyridinyl]propan-2-ol;ethane?
The canonical SMILES for 2-[2-cyclopropyl-6-[2-(methoxymethyl)imidazo[1,2-a]pyrimidin-6-yl]-3-pyridinyl]-5-[(E,5Z)-5-[[methyl(trihydroxymethyl)amino]methylidene]-2-oxonon-6-en-3-yl]-5-azaspiro[2.4]heptan-4-one;2-[5-[(E)-4-(4,4-dimethylhexan-2-ylimino)-5,5,5-trifluoropent-2-en-2-yl]-2-pyridinyl]propan-2-ol;ethane is CC.CC/C=C/C(=C\N(C)C(O)(O)O)CC(C(C)=O)N1CCC2(CC2c2ccc(-c3cnc4nc(COC)cn4c3)nc2C2CC2)C1=O.CCC(C)(C)CC(C)/N=C(/C=C(\C)c1ccc(C(C)(C)O)nc1)C(F)(F)F.
What is the InChIKey of 2-[2-cyclopropyl-6-[2-(methoxymethyl)imidazo[1,2-a]pyrimidin-6-yl]-3-pyridinyl]-5-[(E,5Z)-5-[[methyl(trihydroxymethyl)amino]methylidene]-2-oxonon-6-en-3-yl]-5-azaspiro[2.4]heptan-4-one;2-[5-[(E)-4-(4,4-dimethylhexan-2-ylimino)-5,5,5-trifluoropent-2-en-2-yl]-2-pyridinyl]propan-2-ol;ethane?
The InChIKey is AHUPIMSYNUGJBV-LVGFVQMHSA-N. The full InChI is InChI=1S/C34H42N6O6.C21H31F3N2O.C2H6/c1-5-6-7-22(17-38(3)34(43,44)45)14-29(21(2)41)40-13-12-33(31(40)42)15-27(33)26-10-11-28(37-30(26)23-8-9-23)24-16-35-32-36-25(20-46-4)19-39(32)18-24;1-8-19(4,5)12-15(3)26-18(21(22,23)24)11-14(2)16-9-10-17(25-13-16)20(6,7)27;1-2/h6-7,10-11,16-19,23,27,29,43-45H,5,8-9,12-15,20H2,1-4H3;9-11,13,15,27H,8,12H2,1-7H3;1-2H3/b7-6+,22-17+;14-11+,26-18-;.
What are the key properties of 2-[2-cyclopropyl-6-[2-(methoxymethyl)imidazo[1,2-a]pyrimidin-6-yl]-3-pyridinyl]-5-[(E,5Z)-5-[[methyl(trihydroxymethyl)amino]methylidene]-2-oxonon-6-en-3-yl]-5-azaspiro[2.4]heptan-4-one;2-[5-[(E)-4-(4,4-dimethylhexan-2-ylimino)-5,5,5-trifluoropent-2-en-2-yl]-2-pyridinyl]propan-2-ol;ethane?
2-[2-cyclopropyl-6-[2-(methoxymethyl)imidazo[1,2-a]pyrimidin-6-yl]-3-pyridinyl]-5-[(E,5Z)-5-[[methyl(trihydroxymethyl)amino]methylidene]-2-oxonon-6-en-3-yl]-5-azaspiro[2.4]heptan-4-one;2-[5-[(E)-4-(4,4-dimethylhexan-2-ylimino)-5,5,5-trifluoropent-2-en-2-yl]-2-pyridinyl]propan-2-ol;ethane has a molecular weight of 1045.30 g/mol, XLogP of 10.20, 20 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyclopropyl-6-[2-(methoxymethyl)imidazo[1,2-a]pyrimidin-6-yl]-3-pyridinyl]-5-[(E,5Z)-5-[[methyl(trihydroxymethyl)amino]methylidene]-2-oxonon-6-en-3-yl]-5-azaspiro[2.4]heptan-4-one;2-[5-[(E)-4-(4,4-dimethylhexan-2-ylimino)-5,5,5-trifluoropent-2-en-2-yl]-2-pyridinyl]propan-2-ol;ethane is sourced from PubChem (CID 178058116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).