ethane;[1-[2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]methanol;propane

C27H38F3N7OS — CID 164585269

About ethane;[1-[2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]methanol;propane

ethane;[1-[2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]methanol;propane (PubChem CID 164585269) has the molecular formula C27H38F3N7OS and a molecular weight of 565.71 g/mol. Its IUPAC name is ethane;[1-[2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]methanol;propane.

Molecular Properties

• Compound Name: ethane;[1-[2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]methanol;propane
• PubChem CID: 164585269
• Molecular Formula: C27H38F3N7OS
• Molecular Weight: 565.71 g/mol
• Exact Mass: 565.28
• IUPAC Name: ethane;[1-[2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]methanol;propane
• SMILES: CC.CC(C)n1ccc(-c2sc3nc(-c4nccn4C)nc(N4CCC(CO)C4)c3c2C(F)(F)F)n1.CCC
• InChI: InChI=1S/C22H24F3N7OS.C3H8.C2H6/c1-12(2)32-8-5-14(29-32)17-16(22(23,24)25)15-19(31-7-4-13(10-31)11-33)27-18(28-21(15)34-17)20-26-6-9-30(20)3;1-3-2;1-2/h5-6,8-9,12-13,33H,4,7,10-11H2,1-3H3;3H2,1-2H3;1-2H3
• InChIKey: GGJMHGZKWXOTGV-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 84.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.71
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethane;[1-[2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]methanol;propane?

The IUPAC name of ethane;[1-[2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]methanol;propane (CID 164585269) is ethane;[1-[2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]methanol;propane.

What is the SMILES notation for ethane;[1-[2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]methanol;propane?

The canonical SMILES for ethane;[1-[2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]methanol;propane is CC.CC(C)n1ccc(-c2sc3nc(-c4nccn4C)nc(N4CCC(CO)C4)c3c2C(F)(F)F)n1.CCC.

What is the InChIKey of ethane;[1-[2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]methanol;propane?

The InChIKey is GGJMHGZKWXOTGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N7OS.C3H8.C2H6/c1-12(2)32-8-5-14(29-32)17-16(22(23,24)25)15-19(31-7-4-13(10-31)11-33)27-18(28-21(15)34-17)20-26-6-9-30(20)3;1-3-2;1-2/h5-6,8-9,12-13,33H,4,7,10-11H2,1-3H3;3H2,1-2H3;1-2H3.

What are the key properties of ethane;[1-[2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]methanol;propane?

ethane;[1-[2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]methanol;propane has a molecular weight of 565.71 g/mol, XLogP of 6.82, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;[1-[2-(1-methylimidazol-2-yl)-6-(1-propan-2-ylpyrazol-3-yl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]methanol;propane is sourced from PubChem (CID 164585269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).