2-[5-[[4-cyclopropyloxy-6-[5-[5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-2-yl]-4-oxo-3-oxabicyclo[3.1.0]hexan-1-yl]-5-methylpyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-2-yl]-2-methylpropanenitrile

C32H33F3N10O3S2 — CID 145368514

About 2-[5-[[4-cyclopropyloxy-6-[5-[5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-2-yl]-4-oxo-3-oxabicyclo[3.1.0]hexan-1-yl]-5-methylpyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-2-yl]-2-methylpropanenitrile

2-[5-[[4-cyclopropyloxy-6-[5-[5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-2-yl]-4-oxo-3-oxabicyclo[3.1.0]hexan-1-yl]-5-methylpyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-2-yl]-2-methylpropanenitrile (PubChem CID 145368514) has the molecular formula C32H33F3N10O3S2 and a molecular weight of 726.81 g/mol. Its IUPAC name is 2-[5-[[4-cyclopropyloxy-6-[5-[5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-2-yl]-4-oxo-3-oxabicyclo[3.1.0]hexan-1-yl]-5-methylpyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-2-yl]-2-methylpropanenitrile.

Molecular Properties

• Compound Name: 2-[5-[[4-cyclopropyloxy-6-[5-[5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-2-yl]-4-oxo-3-oxabicyclo[3.1.0]hexan-1-yl]-5-methylpyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-2-yl]-2-methylpropanenitrile
• PubChem CID: 145368514
• Molecular Formula: C32H33F3N10O3S2
• Molecular Weight: 726.81 g/mol
• Exact Mass: 726.21
• IUPAC Name: 2-[5-[[4-cyclopropyloxy-6-[5-[5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-2-yl]-4-oxo-3-oxabicyclo[3.1.0]hexan-1-yl]-5-methylpyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-2-yl]-2-methylpropanenitrile
• SMILES: CCNc1nc(Nc2sc(C34CC3(c3nc(Nc5sc(C(C)(C)C#N)nc5C)nc(OC5CC5)c3C)COC4=O)nc2C)ncc1C(F)(F)F
• InChI: InChI=1S/C32H33F3N10O3S2/c1-7-37-20-18(32(33,34)35)10-38-27(42-20)44-22-16(4)40-25(50-22)31-11-30(31,13-47-26(31)46)19-14(2)21(48-17-8-9-17)43-28(41-19)45-23-15(3)39-24(49-23)29(5,6)12-36/h10,17H,7-9,11,13H2,1-6H3,(H,41,43,45)(H2,37,38,42,44)
• InChIKey: TYORDQUSTNCTJN-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 172.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	726.81
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[4-cyclopropyloxy-6-[5-[5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-2-yl]-4-oxo-3-oxabicyclo[3.1.0]hexan-1-yl]-5-methylpyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-2-yl]-2-methylpropanenitrile?

The IUPAC name of 2-[5-[[4-cyclopropyloxy-6-[5-[5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-2-yl]-4-oxo-3-oxabicyclo[3.1.0]hexan-1-yl]-5-methylpyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-2-yl]-2-methylpropanenitrile (CID 145368514) is 2-[5-[[4-cyclopropyloxy-6-[5-[5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-2-yl]-4-oxo-3-oxabicyclo[3.1.0]hexan-1-yl]-5-methylpyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-2-yl]-2-methylpropanenitrile.

What is the SMILES notation for 2-[5-[[4-cyclopropyloxy-6-[5-[5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-2-yl]-4-oxo-3-oxabicyclo[3.1.0]hexan-1-yl]-5-methylpyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-2-yl]-2-methylpropanenitrile?

The canonical SMILES for 2-[5-[[4-cyclopropyloxy-6-[5-[5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-2-yl]-4-oxo-3-oxabicyclo[3.1.0]hexan-1-yl]-5-methylpyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-2-yl]-2-methylpropanenitrile is CCNc1nc(Nc2sc(C34CC3(c3nc(Nc5sc(C(C)(C)C#N)nc5C)nc(OC5CC5)c3C)COC4=O)nc2C)ncc1C(F)(F)F.

What is the InChIKey of 2-[5-[[4-cyclopropyloxy-6-[5-[5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-2-yl]-4-oxo-3-oxabicyclo[3.1.0]hexan-1-yl]-5-methylpyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-2-yl]-2-methylpropanenitrile?

The InChIKey is TYORDQUSTNCTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F3N10O3S2/c1-7-37-20-18(32(33,34)35)10-38-27(42-20)44-22-16(4)40-25(50-22)31-11-30(31,13-47-26(31)46)19-14(2)21(48-17-8-9-17)43-28(41-19)45-23-15(3)39-24(49-23)29(5,6)12-36/h10,17H,7-9,11,13H2,1-6H3,(H,41,43,45)(H2,37,38,42,44).

What are the key properties of 2-[5-[[4-cyclopropyloxy-6-[5-[5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-2-yl]-4-oxo-3-oxabicyclo[3.1.0]hexan-1-yl]-5-methylpyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-2-yl]-2-methylpropanenitrile?

2-[5-[[4-cyclopropyloxy-6-[5-[5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-2-yl]-4-oxo-3-oxabicyclo[3.1.0]hexan-1-yl]-5-methylpyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-2-yl]-2-methylpropanenitrile has a molecular weight of 726.81 g/mol, XLogP of 6.52, 11 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[4-cyclopropyloxy-6-[5-[5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-2-yl]-4-oxo-3-oxabicyclo[3.1.0]hexan-1-yl]-5-methylpyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-2-yl]-2-methylpropanenitrile is sourced from PubChem (CID 145368514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).