1-ethyl-3-[7-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[7-[4-(3-hydroxyazetidin-1-yl)pyrimidin-2-yl]-5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-[4-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-2-yl]-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[7-[4-(morpholin-4-ylmethyl)-2-pyridinyl]-5-[2-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea

C101H110F4N32O12S4 — CID 162088034

About 1-ethyl-3-[7-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[7-[4-(3-hydroxyazetidin-1-yl)pyrimidin-2-yl]-5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-[4-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-2-yl]-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[7-[4-(morpholin-4-ylmethyl)-2-pyridinyl]-5-[2-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea

1-ethyl-3-[7-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[7-[4-(3-hydroxyazetidin-1-yl)pyrimidin-2-yl]-5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-[4-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-2-yl]-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[7-[4-(morpholin-4-ylmethyl)-2-pyridinyl]-5-[2-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea (PubChem CID 162088034) has the molecular formula C101H110F4N32O12S4 and a molecular weight of 2168.46 g/mol. Its IUPAC name is 1-ethyl-3-[7-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[7-[4-(3-hydroxyazetidin-1-yl)pyrimidin-2-yl]-5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-[4-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-2-yl]-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[7-[4-(morpholin-4-ylmethyl)-2-pyridinyl]-5-[2-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea.

Molecular Properties

• Compound Name: 1-ethyl-3-[7-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[7-[4-(3-hydroxyazetidin-1-yl)pyrimidin-2-yl]-5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-[4-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-2-yl]-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[7-[4-(morpholin-4-ylmethyl)-2-pyridinyl]-5-[2-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea
• PubChem CID: 162088034
• Molecular Formula: C101H110F4N32O12S4
• Molecular Weight: 2168.46 g/mol
• Exact Mass: 2166.78
• IUPAC Name: 1-ethyl-3-[7-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[7-[4-(3-hydroxyazetidin-1-yl)pyrimidin-2-yl]-5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-[4-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-2-yl]-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[7-[4-(morpholin-4-ylmethyl)-2-pyridinyl]-5-[2-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea
• SMILES: CCNC(=O)Nc1nc2cc(-c3cnc(C(C)(C)O)nc3)cc(-c3nccc(N4CCN(CCOC)CC4)n3)c2s1.CCNC(=O)Nc1nc2cc(-c3cnc(C(C)O)nc3)cc(-c3ncc(F)c(N4CCOCC4)n3)c2s1.CCNC(=O)Nc1nc2cc(-c3cnc(C(C)O)nc3)cc(-c3nccc(N4CC(O)C4)n3)c2s1.CCNC(=O)Nc1nc2cc(-c3cnc(C(O)C(F)(F)F)nc3)cc(-c3cc(CN4CCOCC4)ccn3)c2s1
• InChI: InChI=1S/C28H35N9O3S.C26H26F3N7O3S.C24H25FN8O3S.C23H24N8O3S/c1-5-29-26(38)35-27-33-21-15-18(19-16-31-25(32-17-19)28(2,3)39)14-20(23(21)41-27)24-30-7-6-22(34-24)37-10-8-36(9-11-37)12-13-40-4;1-2-30-24(38)35-25-34-20-11-16(17-12-32-23(33-13-17)22(37)26(27,28)29)10-18(21(20)40-25)19-9-15(3-4-31-19)14-36-5-7-39-8-6-36;1-3-26-23(35)32-24-30-18-9-14(15-10-27-20(13(2)34)28-11-15)8-16(19(18)37-24)21-29-12-17(25)22(31-21)33-4-6-36-7-5-33;1-3-24-22(34)30-23-28-17-7-13(14-8-26-20(12(2)32)27-9-14)6-16(19(17)35-23)21-25-5-4-18(29-21)31-10-15(33)11-31/h6-7,14-17,39H,5,8-13H2,1-4H3,(H2,29,33,35,38);3-4,9-13,22,37H,2,5-8,14H2,1H3,(H2,30,34,35,38);8-13,34H,3-7H2,1-2H3,(H2,26,30,32,35);4-9,12,15,32-33H,3,10-11H2,1-2H3,(H2,24,28,30,34)
• InChIKey: ZDFPFKRZHROWHO-UHFFFAOYSA-N
• XLogP: 13.70
• TPSA: 554.47 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 40
• Rotatable Bonds: 28
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2168.46
LogP ≤ 5	13.70
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	40

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[7-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[7-[4-(3-hydroxyazetidin-1-yl)pyrimidin-2-yl]-5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-[4-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-2-yl]-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[7-[4-(morpholin-4-ylmethyl)-2-pyridinyl]-5-[2-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea?

The IUPAC name of 1-ethyl-3-[7-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[7-[4-(3-hydroxyazetidin-1-yl)pyrimidin-2-yl]-5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-[4-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-2-yl]-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[7-[4-(morpholin-4-ylmethyl)-2-pyridinyl]-5-[2-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea (CID 162088034) is 1-ethyl-3-[7-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[7-[4-(3-hydroxyazetidin-1-yl)pyrimidin-2-yl]-5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-[4-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-2-yl]-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[7-[4-(morpholin-4-ylmethyl)-2-pyridinyl]-5-[2-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea.

What is the SMILES notation for 1-ethyl-3-[7-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[7-[4-(3-hydroxyazetidin-1-yl)pyrimidin-2-yl]-5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-[4-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-2-yl]-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[7-[4-(morpholin-4-ylmethyl)-2-pyridinyl]-5-[2-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea?

The canonical SMILES for 1-ethyl-3-[7-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[7-[4-(3-hydroxyazetidin-1-yl)pyrimidin-2-yl]-5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-[4-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-2-yl]-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[7-[4-(morpholin-4-ylmethyl)-2-pyridinyl]-5-[2-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea is CCNC(=O)Nc1nc2cc(-c3cnc(C(C)(C)O)nc3)cc(-c3nccc(N4CCN(CCOC)CC4)n3)c2s1.CCNC(=O)Nc1nc2cc(-c3cnc(C(C)O)nc3)cc(-c3ncc(F)c(N4CCOCC4)n3)c2s1.CCNC(=O)Nc1nc2cc(-c3cnc(C(C)O)nc3)cc(-c3nccc(N4CC(O)C4)n3)c2s1.CCNC(=O)Nc1nc2cc(-c3cnc(C(O)C(F)(F)F)nc3)cc(-c3cc(CN4CCOCC4)ccn3)c2s1.

What is the InChIKey of 1-ethyl-3-[7-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[7-[4-(3-hydroxyazetidin-1-yl)pyrimidin-2-yl]-5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-[4-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-2-yl]-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[7-[4-(morpholin-4-ylmethyl)-2-pyridinyl]-5-[2-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea?

The InChIKey is ZDFPFKRZHROWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N9O3S.C26H26F3N7O3S.C24H25FN8O3S.C23H24N8O3S/c1-5-29-26(38)35-27-33-21-15-18(19-16-31-25(32-17-19)28(2,3)39)14-20(23(21)41-27)24-30-7-6-22(34-24)37-10-8-36(9-11-37)12-13-40-4;1-2-30-24(38)35-25-34-20-11-16(17-12-32-23(33-13-17)22(37)26(27,28)29)10-18(21(20)40-25)19-9-15(3-4-31-19)14-36-5-7-39-8-6-36;1-3-26-23(35)32-24-30-18-9-14(15-10-27-20(13(2)34)28-11-15)8-16(19(18)37-24)21-29-12-17(25)22(31-21)33-4-6-36-7-5-33;1-3-24-22(34)30-23-28-17-7-13(14-8-26-20(12(2)32)27-9-14)6-16(19(17)35-23)21-25-5-4-18(29-21)31-10-15(33)11-31/h6-7,14-17,39H,5,8-13H2,1-4H3,(H2,29,33,35,38);3-4,9-13,22,37H,2,5-8,14H2,1H3,(H2,30,34,35,38);8-13,34H,3-7H2,1-2H3,(H2,26,30,32,35);4-9,12,15,32-33H,3,10-11H2,1-2H3,(H2,24,28,30,34).

What are the key properties of 1-ethyl-3-[7-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[7-[4-(3-hydroxyazetidin-1-yl)pyrimidin-2-yl]-5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-[4-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-2-yl]-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[7-[4-(morpholin-4-ylmethyl)-2-pyridinyl]-5-[2-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea?

1-ethyl-3-[7-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[7-[4-(3-hydroxyazetidin-1-yl)pyrimidin-2-yl]-5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-[4-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-2-yl]-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[7-[4-(morpholin-4-ylmethyl)-2-pyridinyl]-5-[2-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea has a molecular weight of 2168.46 g/mol, XLogP of 13.70, 28 rotatable bonds, 13 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[7-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[7-[4-(3-hydroxyazetidin-1-yl)pyrimidin-2-yl]-5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-[4-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-2-yl]-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[7-[4-(morpholin-4-ylmethyl)-2-pyridinyl]-5-[2-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea is sourced from PubChem (CID 162088034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).