1-[7-[4-[(3,3-difluoroazetidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea;2-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]propan-2-yl 2-aminoacetate;2-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]propan-2-yl 5-aminopentanoate;2-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]propan-2-yl 5-(dimethylamino)pentanoate

C106H118F2N28O11S4 — CID 159073649

About 1-[7-[4-[(3,3-difluoroazetidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea;2-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]propan-2-yl 2-aminoacetate;2-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]propan-2-yl 5-aminopentanoate;2-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]propan-2-yl 5-(dimethylamino)pentanoate

1-[7-[4-[(3,3-difluoroazetidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea;2-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]propan-2-yl 2-aminoacetate;2-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]propan-2-yl 5-aminopentanoate;2-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]propan-2-yl 5-(dimethylamino)pentanoate (PubChem CID 159073649) has the molecular formula C106H118F2N28O11S4 and a molecular weight of 2126.56 g/mol. Its IUPAC name is 1-[7-[4-[(3,3-difluoroazetidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea;2-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]propan-2-yl 2-aminoacetate;2-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]propan-2-yl 5-aminopentanoate;2-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]propan-2-yl 5-(dimethylamino)pentanoate.

Molecular Properties

• Compound Name: 1-[7-[4-[(3,3-difluoroazetidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea;2-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]propan-2-yl 2-aminoacetate;2-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]propan-2-yl 5-aminopentanoate;2-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]propan-2-yl 5-(dimethylamino)pentanoate
• PubChem CID: 159073649
• Molecular Formula: C106H118F2N28O11S4
• Molecular Weight: 2126.56 g/mol
• Exact Mass: 2124.84
• IUPAC Name: 1-[7-[4-[(3,3-difluoroazetidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea;2-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]propan-2-yl 2-aminoacetate;2-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]propan-2-yl 5-aminopentanoate;2-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]propan-2-yl 5-(dimethylamino)pentanoate
• SMILES: CCNC(=O)Nc1nc2cc(-c3cnc(C(C)(C)O)nc3)cc(-c3cc(CN4CC(F)(F)C4)ccn3)c2s1.CCNC(=O)Nc1nc2cc(-c3cnc(C(C)(C)OC(=O)CCCCN(C)C)nc3)cc(-c3ccccn3)c2s1.CCNC(=O)Nc1nc2cc(-c3cnc(C(C)(C)OC(=O)CCCCN)nc3)cc(-c3ccccn3)c2s1.CCNC(=O)Nc1nc2cc(-c3cnc(C(C)(C)OC(=O)CN)nc3)cc(-c3ccccn3)c2s1
• InChI: InChI=1S/C29H35N7O3S.C27H31N7O3S.C26H27F2N7O2S.C24H25N7O3S/c1-6-30-27(38)35-28-34-23-16-19(15-21(25(23)40-28)22-11-7-9-13-31-22)20-17-32-26(33-18-20)29(2,3)39-24(37)12-8-10-14-36(4)5;1-4-29-25(36)34-26-33-21-14-17(13-19(23(21)38-26)20-9-6-8-12-30-20)18-15-31-24(32-16-18)27(2,3)37-22(35)10-5-7-11-28;1-4-29-23(36)34-24-33-20-9-16(17-10-31-22(32-11-17)25(2,3)37)8-18(21(20)38-24)19-7-15(5-6-30-19)12-35-13-26(27,28)14-35;1-4-26-22(33)31-23-30-18-10-14(9-16(20(18)35-23)17-7-5-6-8-27-17)15-12-28-21(29-13-15)24(2,3)34-19(32)11-25/h7,9,11,13,15-18H,6,8,10,12,14H2,1-5H3,(H2,30,34,35,38);6,8-9,12-16H,4-5,7,10-11,28H2,1-3H3,(H2,29,33,34,36);5-11,37H,4,12-14H2,1-3H3,(H2,29,33,34,36);5-10,12-13H,4,11,25H2,1-3H3,(H2,26,30,31,33)
• InChIKey: JZYZUBXSOQCNKK-UHFFFAOYSA-N
• XLogP: 18.66
• TPSA: 528.41 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 35
• Rotatable Bonds: 35
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2126.56
LogP ≤ 5	18.66
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[7-[4-[(3,3-difluoroazetidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea;2-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]propan-2-yl 2-aminoacetate;2-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]propan-2-yl 5-aminopentanoate;2-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]propan-2-yl 5-(dimethylamino)pentanoate?

The IUPAC name of 1-[7-[4-[(3,3-difluoroazetidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea;2-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]propan-2-yl 2-aminoacetate;2-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]propan-2-yl 5-aminopentanoate;2-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]propan-2-yl 5-(dimethylamino)pentanoate (CID 159073649) is 1-[7-[4-[(3,3-difluoroazetidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea;2-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]propan-2-yl 2-aminoacetate;2-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]propan-2-yl 5-aminopentanoate;2-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]propan-2-yl 5-(dimethylamino)pentanoate.

What is the SMILES notation for 1-[7-[4-[(3,3-difluoroazetidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea;2-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]propan-2-yl 2-aminoacetate;2-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]propan-2-yl 5-aminopentanoate;2-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]propan-2-yl 5-(dimethylamino)pentanoate?

The canonical SMILES for 1-[7-[4-[(3,3-difluoroazetidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea;2-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]propan-2-yl 2-aminoacetate;2-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]propan-2-yl 5-aminopentanoate;2-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]propan-2-yl 5-(dimethylamino)pentanoate is CCNC(=O)Nc1nc2cc(-c3cnc(C(C)(C)O)nc3)cc(-c3cc(CN4CC(F)(F)C4)ccn3)c2s1.CCNC(=O)Nc1nc2cc(-c3cnc(C(C)(C)OC(=O)CCCCN(C)C)nc3)cc(-c3ccccn3)c2s1.CCNC(=O)Nc1nc2cc(-c3cnc(C(C)(C)OC(=O)CCCCN)nc3)cc(-c3ccccn3)c2s1.CCNC(=O)Nc1nc2cc(-c3cnc(C(C)(C)OC(=O)CN)nc3)cc(-c3ccccn3)c2s1.

What is the InChIKey of 1-[7-[4-[(3,3-difluoroazetidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea;2-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]propan-2-yl 2-aminoacetate;2-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]propan-2-yl 5-aminopentanoate;2-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]propan-2-yl 5-(dimethylamino)pentanoate?

The InChIKey is JZYZUBXSOQCNKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O3S.C27H31N7O3S.C26H27F2N7O2S.C24H25N7O3S/c1-6-30-27(38)35-28-34-23-16-19(15-21(25(23)40-28)22-11-7-9-13-31-22)20-17-32-26(33-18-20)29(2,3)39-24(37)12-8-10-14-36(4)5;1-4-29-25(36)34-26-33-21-14-17(13-19(23(21)38-26)20-9-6-8-12-30-20)18-15-31-24(32-16-18)27(2,3)37-22(35)10-5-7-11-28;1-4-29-23(36)34-24-33-20-9-16(17-10-31-22(32-11-17)25(2,3)37)8-18(21(20)38-24)19-7-15(5-6-30-19)12-35-13-26(27,28)14-35;1-4-26-22(33)31-23-30-18-10-14(9-16(20(18)35-23)17-7-5-6-8-27-17)15-12-28-21(29-13-15)24(2,3)34-19(32)11-25/h7,9,11,13,15-18H,6,8,10,12,14H2,1-5H3,(H2,30,34,35,38);6,8-9,12-16H,4-5,7,10-11,28H2,1-3H3,(H2,29,33,34,36);5-11,37H,4,12-14H2,1-3H3,(H2,29,33,34,36);5-10,12-13H,4,11,25H2,1-3H3,(H2,26,30,31,33).

What are the key properties of 1-[7-[4-[(3,3-difluoroazetidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea;2-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]propan-2-yl 2-aminoacetate;2-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]propan-2-yl 5-aminopentanoate;2-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]propan-2-yl 5-(dimethylamino)pentanoate?

1-[7-[4-[(3,3-difluoroazetidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea;2-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]propan-2-yl 2-aminoacetate;2-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]propan-2-yl 5-aminopentanoate;2-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]propan-2-yl 5-(dimethylamino)pentanoate has a molecular weight of 2126.56 g/mol, XLogP of 18.66, 35 rotatable bonds, 11 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[4-[(3,3-difluoroazetidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea;2-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]propan-2-yl 2-aminoacetate;2-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]propan-2-yl 5-aminopentanoate;2-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]propan-2-yl 5-(dimethylamino)pentanoate is sourced from PubChem (CID 159073649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).