ethene;4-ethyl-6-[[5-[5-ethyl-4-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]hexan-3-ol

C25H38F3N5OS — CID 143946712

About ethene;4-ethyl-6-[[5-[5-ethyl-4-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]hexan-3-ol

ethene;4-ethyl-6-[[5-[5-ethyl-4-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]hexan-3-ol (PubChem CID 143946712) has the molecular formula C25H38F3N5OS and a molecular weight of 513.67 g/mol. Its IUPAC name is ethene;4-ethyl-6-[[5-[5-ethyl-4-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]hexan-3-ol.

Molecular Properties

• Compound Name: ethene;4-ethyl-6-[[5-[5-ethyl-4-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]hexan-3-ol
• PubChem CID: 143946712
• Molecular Formula: C25H38F3N5OS
• Molecular Weight: 513.67 g/mol
• Exact Mass: 513.27
• IUPAC Name: ethene;4-ethyl-6-[[5-[5-ethyl-4-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]hexan-3-ol
• SMILES: C/C=C\c1nc(-c2c(C)nc(NCC(F)(F)F)nc2NCCC(CC)C(O)CC)sc1CC.C=C
• InChI: InChI=1S/C23H34F3N5OS.C2H4/c1-6-10-16-18(9-4)33-21(30-16)19-14(5)29-22(28-13-23(24,25)26)31-20(19)27-12-11-15(7-2)17(32)8-3;1-2/h6,10,15,17,32H,7-9,11-13H2,1-5H3,(H2,27,28,29,31);1-2H2/b10-6-
• InChIKey: ATHNSLAHEAINPP-OTUCAILMSA-N
• XLogP: 6.88
• TPSA: 82.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.67
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethene;4-ethyl-6-[[5-[5-ethyl-4-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]hexan-3-ol?

The IUPAC name of ethene;4-ethyl-6-[[5-[5-ethyl-4-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]hexan-3-ol (CID 143946712) is ethene;4-ethyl-6-[[5-[5-ethyl-4-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]hexan-3-ol.

What is the SMILES notation for ethene;4-ethyl-6-[[5-[5-ethyl-4-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]hexan-3-ol?

The canonical SMILES for ethene;4-ethyl-6-[[5-[5-ethyl-4-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]hexan-3-ol is C/C=C\c1nc(-c2c(C)nc(NCC(F)(F)F)nc2NCCC(CC)C(O)CC)sc1CC.C=C.

What is the InChIKey of ethene;4-ethyl-6-[[5-[5-ethyl-4-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]hexan-3-ol?

The InChIKey is ATHNSLAHEAINPP-OTUCAILMSA-N. The full InChI is InChI=1S/C23H34F3N5OS.C2H4/c1-6-10-16-18(9-4)33-21(30-16)19-14(5)29-22(28-13-23(24,25)26)31-20(19)27-12-11-15(7-2)17(32)8-3;1-2/h6,10,15,17,32H,7-9,11-13H2,1-5H3,(H2,27,28,29,31);1-2H2/b10-6-;.

What are the key properties of ethene;4-ethyl-6-[[5-[5-ethyl-4-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]hexan-3-ol?

ethene;4-ethyl-6-[[5-[5-ethyl-4-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]hexan-3-ol has a molecular weight of 513.67 g/mol, XLogP of 6.88, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethene;4-ethyl-6-[[5-[5-ethyl-4-[(Z)-prop-1-enyl]-1,3-thiazol-2-yl]-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]hexan-3-ol is sourced from PubChem (CID 143946712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).