ethane;heptyl (2S,3S)-3-[[2-(2-butyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-thiophen-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate;molecular hydrogen

C36H53FN6O2S — CID 142374254

IUPACethane;heptyl (2S,3S)-3-[[2-(2-butyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-thiophen-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate;molecular hydrogen
SMILESCC.CCCCCCCOC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(CCCC)nc23)nc(-c2cccs2)c1F.[H][H].[H][H]
InChIInChI=1S/C34H43FN6O2S.C2H6.2H2/c1-3-5-7-8-9-17-43-34(42)26-21-13-15-22(16-14-21)28(26)39-32-27(35)30(25-12-10-18-44-25)40-31(41-32)24-20-37-33-29(24)38-23(19-36-33)11-6-4-2;1-2;;/h10,12,18-22,26,28H,3-9,11,13-17H2,1-2H3,(H,36,37)(H,39,40,41);1-2H3;2*1H/t21?,22?,26-,28-;;;/m0.../s1
InChIKeyDEVHLMPVQQLLPM-YGFFYSGCSA-N
MW652.93 g/mol
LogP9.87
Rot. Bonds14

About ethane;heptyl (2S,3S)-3-[[2-(2-butyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-thiophen-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate;molecular hydrogen

ethane;heptyl (2S,3S)-3-[[2-(2-butyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-thiophen-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate;molecular hydrogen (PubChem CID 142374254) has the molecular formula C36H53FN6O2S and a molecular weight of 652.93 g/mol. Its IUPAC name is ethane;heptyl (2S,3S)-3-[[2-(2-butyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-thiophen-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate;molecular hydrogen.

Molecular Properties

Compound Nameethane;heptyl (2S,3S)-3-[[2-(2-butyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-thiophen-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate;molecular hydrogen
PubChem CID142374254
Molecular FormulaC36H53FN6O2S
Molecular Weight652.93 g/mol
Exact Mass652.39
IUPAC Nameethane;heptyl (2S,3S)-3-[[2-(2-butyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-thiophen-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate;molecular hydrogen
SMILESCC.CCCCCCCOC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(CCCC)nc23)nc(-c2cccs2)c1F.[H][H].[H][H]
InChIInChI=1S/C34H43FN6O2S.C2H6.2H2/c1-3-5-7-8-9-17-43-34(42)26-21-13-15-22(16-14-21)28(26)39-32-27(35)30(25-12-10-18-44-25)40-31(41-32)24-20-37-33-29(24)38-23(19-36-33)11-6-4-2;1-2;;/h10,12,18-22,26,28H,3-9,11,13-17H2,1-2H3,(H,36,37)(H,39,40,41);1-2H3;2*1H/t21?,22?,26-,28-;;;/m0.../s1
InChIKeyDEVHLMPVQQLLPM-YGFFYSGCSA-N
XLogP9.87
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.93
LogP ≤ 59.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethane;heptyl (2S,3S)-3-[[2-(2-butyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-thiophen-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;heptyl (2S,3S)-3-[[2-(2-butyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-thiophen-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate;molecular hydrogen?
The IUPAC name of ethane;heptyl (2S,3S)-3-[[2-(2-butyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-thiophen-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate;molecular hydrogen (CID 142374254) is ethane;heptyl (2S,3S)-3-[[2-(2-butyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-thiophen-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate;molecular hydrogen.
What is the SMILES notation for ethane;heptyl (2S,3S)-3-[[2-(2-butyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-thiophen-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate;molecular hydrogen?
The canonical SMILES for ethane;heptyl (2S,3S)-3-[[2-(2-butyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-thiophen-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate;molecular hydrogen is CC.CCCCCCCOC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(CCCC)nc23)nc(-c2cccs2)c1F.[H][H].[H][H].
What is the InChIKey of ethane;heptyl (2S,3S)-3-[[2-(2-butyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-thiophen-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate;molecular hydrogen?
The InChIKey is DEVHLMPVQQLLPM-YGFFYSGCSA-N. The full InChI is InChI=1S/C34H43FN6O2S.C2H6.2H2/c1-3-5-7-8-9-17-43-34(42)26-21-13-15-22(16-14-21)28(26)39-32-27(35)30(25-12-10-18-44-25)40-31(41-32)24-20-37-33-29(24)38-23(19-36-33)11-6-4-2;1-2;;/h10,12,18-22,26,28H,3-9,11,13-17H2,1-2H3,(H,36,37)(H,39,40,41);1-2H3;2*1H/t21?,22?,26-,28-;;;/m0.../s1.
What are the key properties of ethane;heptyl (2S,3S)-3-[[2-(2-butyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-thiophen-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate;molecular hydrogen?
ethane;heptyl (2S,3S)-3-[[2-(2-butyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-thiophen-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate;molecular hydrogen has a molecular weight of 652.93 g/mol, XLogP of 9.87, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;heptyl (2S,3S)-3-[[2-(2-butyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-thiophen-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate;molecular hydrogen is sourced from PubChem (CID 142374254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).