1-[3-[[5-(4H-cyclohepta[d][1,3]thiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]ethanol;ethane

C24H32F3N5OS — CID 143946631

About 1-[3-[[5-(4H-cyclohepta[d][1,3]thiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]ethanol;ethane

1-[3-[[5-(4H-cyclohepta[d][1,3]thiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]ethanol;ethane (PubChem CID 143946631) has the molecular formula C24H32F3N5OS and a molecular weight of 495.62 g/mol. Its IUPAC name is 1-[3-[[5-(4H-cyclohepta[d][1,3]thiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]ethanol;ethane.

Molecular Properties

• Compound Name: 1-[3-[[5-(4H-cyclohepta[d][1,3]thiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]ethanol;ethane
• PubChem CID: 143946631
• Molecular Formula: C24H32F3N5OS
• Molecular Weight: 495.62 g/mol
• Exact Mass: 495.23
• IUPAC Name: 1-[3-[[5-(4H-cyclohepta[d][1,3]thiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]ethanol;ethane
• SMILES: CC.Cc1nc(NCC(F)(F)F)nc(NC2CCC(C(C)O)C2)c1-c1nc2c(s1)C=CC=CC2
• InChI: InChI=1S/C22H26F3N5OS.C2H6/c1-12-18(20-29-16-6-4-3-5-7-17(16)32-20)19(28-15-9-8-14(10-15)13(2)31)30-21(27-12)26-11-22(23,24)25;1-2/h3-5,7,13-15,31H,6,8-11H2,1-2H3,(H2,26,27,28,30);1-2H3
• InChIKey: HYSBEKAXHMUWLA-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 82.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.62
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[5-(4H-cyclohepta[d][1,3]thiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]ethanol;ethane?

The IUPAC name of 1-[3-[[5-(4H-cyclohepta[d][1,3]thiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]ethanol;ethane (CID 143946631) is 1-[3-[[5-(4H-cyclohepta[d][1,3]thiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]ethanol;ethane.

What is the SMILES notation for 1-[3-[[5-(4H-cyclohepta[d][1,3]thiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]ethanol;ethane?

The canonical SMILES for 1-[3-[[5-(4H-cyclohepta[d][1,3]thiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]ethanol;ethane is CC.Cc1nc(NCC(F)(F)F)nc(NC2CCC(C(C)O)C2)c1-c1nc2c(s1)C=CC=CC2.

What is the InChIKey of 1-[3-[[5-(4H-cyclohepta[d][1,3]thiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]ethanol;ethane?

The InChIKey is HYSBEKAXHMUWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N5OS.C2H6/c1-12-18(20-29-16-6-4-3-5-7-17(16)32-20)19(28-15-9-8-14(10-15)13(2)31)30-21(27-12)26-11-22(23,24)25;1-2/h3-5,7,13-15,31H,6,8-11H2,1-2H3,(H2,26,27,28,30);1-2H3.

What are the key properties of 1-[3-[[5-(4H-cyclohepta[d][1,3]thiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]ethanol;ethane?

1-[3-[[5-(4H-cyclohepta[d][1,3]thiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]ethanol;ethane has a molecular weight of 495.62 g/mol, XLogP of 6.00, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[5-(4H-cyclohepta[d][1,3]thiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]ethanol;ethane is sourced from PubChem (CID 143946631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).