1-[7-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-2-pyridinyl]-5-[2-[(1S)-1-hydroxyethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea;1-[7-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-2-pyridinyl]-5-[2-[(1R)-1-hydroxyethyl]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-(dimethylamino)acetate;2-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]propan-2-yl 2-morpholin-4-ylacetate

C110H126N28O13S4 — CID 161041386

About 1-[7-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-2-pyridinyl]-5-[2-[(1S)-1-hydroxyethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea;1-[7-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-2-pyridinyl]-5-[2-[(1R)-1-hydroxyethyl]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-(dimethylamino)acetate;2-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]propan-2-yl 2-morpholin-4-ylacetate

1-[7-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-2-pyridinyl]-5-[2-[(1S)-1-hydroxyethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea;1-[7-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-2-pyridinyl]-5-[2-[(1R)-1-hydroxyethyl]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-(dimethylamino)acetate;2-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]propan-2-yl 2-morpholin-4-ylacetate (PubChem CID 161041386) has the molecular formula C110H126N28O13S4 and a molecular weight of 2176.67 g/mol. Its IUPAC name is 1-[7-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-2-pyridinyl]-5-[2-[(1S)-1-hydroxyethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea;1-[7-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-2-pyridinyl]-5-[2-[(1R)-1-hydroxyethyl]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-(dimethylamino)acetate;2-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]propan-2-yl 2-morpholin-4-ylacetate.

Molecular Properties

• Compound Name: 1-[7-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-2-pyridinyl]-5-[2-[(1S)-1-hydroxyethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea;1-[7-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-2-pyridinyl]-5-[2-[(1R)-1-hydroxyethyl]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-(dimethylamino)acetate;2-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]propan-2-yl 2-morpholin-4-ylacetate
• PubChem CID: 161041386
• Molecular Formula: C110H126N28O13S4
• Molecular Weight: 2176.67 g/mol
• Exact Mass: 2174.89
• IUPAC Name: 1-[7-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-2-pyridinyl]-5-[2-[(1S)-1-hydroxyethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea;1-[7-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-2-pyridinyl]-5-[2-[(1R)-1-hydroxyethyl]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-(dimethylamino)acetate;2-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]propan-2-yl 2-morpholin-4-ylacetate
• SMILES: CCNC(=O)Nc1nc2cc(-c3cnc(C(C)(C)OC(=O)CN(C)C)nc3)cc(-c3ccccn3)c2s1.CCNC(=O)Nc1nc2cc(-c3cnc(C(C)(C)OC(=O)CN4CCOCC4)nc3)cc(-c3ccccn3)c2s1.CCNC(=O)Nc1nc2cc(-c3cnc([C@@H](C)O)nc3)cc(-c3cc(CN4C[C@@H](C)O[C@@H](C)C4)ccn3)c2s1.CCNC(=O)Nc1nc2cc(-c3cnc([C@H](C)O)nc3)cc(-c3cc(CN4C[C@@H](C)O[C@@H](C)C4)ccn3)c2s1
• InChI: InChI=1S/C28H31N7O4S.2C28H33N7O3S.C26H29N7O3S/c1-4-29-26(37)34-27-33-22-14-18(13-20(24(22)40-27)21-7-5-6-8-30-21)19-15-31-25(32-16-19)28(2,3)39-23(36)17-35-9-11-38-12-10-35;2*1-5-29-27(37)34-28-33-24-10-20(21-11-31-26(18(4)36)32-12-21)9-22(25(24)39-28)23-8-19(6-7-30-23)15-35-13-16(2)38-17(3)14-35;1-6-27-24(35)32-25-31-20-12-16(11-18(22(20)37-25)19-9-7-8-10-28-19)17-13-29-23(30-14-17)26(2,3)36-21(34)15-33(4)5/h5-8,13-16H,4,9-12,17H2,1-3H3,(H2,29,33,34,37);2*6-12,16-18,36H,5,13-15H2,1-4H3,(H2,29,33,34,37);7-14H,6,15H2,1-5H3,(H2,27,31,32,35)/t;2*16-,17+,18-;/m.10./s1
• InChIKey: UAXTZLCOUXDXQO-OFDUPYLWSA-N
• XLogP: 17.60
• TPSA: 504.47 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 37
• Rotatable Bonds: 30
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2176.67
LogP ≤ 5	17.60
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	37

Frequently Asked Questions

What is the IUPAC name of 1-[7-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-2-pyridinyl]-5-[2-[(1S)-1-hydroxyethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea;1-[7-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-2-pyridinyl]-5-[2-[(1R)-1-hydroxyethyl]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-(dimethylamino)acetate;2-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]propan-2-yl 2-morpholin-4-ylacetate?

The IUPAC name of 1-[7-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-2-pyridinyl]-5-[2-[(1S)-1-hydroxyethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea;1-[7-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-2-pyridinyl]-5-[2-[(1R)-1-hydroxyethyl]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-(dimethylamino)acetate;2-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]propan-2-yl 2-morpholin-4-ylacetate (CID 161041386) is 1-[7-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-2-pyridinyl]-5-[2-[(1S)-1-hydroxyethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea;1-[7-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-2-pyridinyl]-5-[2-[(1R)-1-hydroxyethyl]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-(dimethylamino)acetate;2-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]propan-2-yl 2-morpholin-4-ylacetate.

What is the SMILES notation for 1-[7-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-2-pyridinyl]-5-[2-[(1S)-1-hydroxyethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea;1-[7-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-2-pyridinyl]-5-[2-[(1R)-1-hydroxyethyl]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-(dimethylamino)acetate;2-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]propan-2-yl 2-morpholin-4-ylacetate?

The canonical SMILES for 1-[7-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-2-pyridinyl]-5-[2-[(1S)-1-hydroxyethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea;1-[7-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-2-pyridinyl]-5-[2-[(1R)-1-hydroxyethyl]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-(dimethylamino)acetate;2-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]propan-2-yl 2-morpholin-4-ylacetate is CCNC(=O)Nc1nc2cc(-c3cnc(C(C)(C)OC(=O)CN(C)C)nc3)cc(-c3ccccn3)c2s1.CCNC(=O)Nc1nc2cc(-c3cnc(C(C)(C)OC(=O)CN4CCOCC4)nc3)cc(-c3ccccn3)c2s1.CCNC(=O)Nc1nc2cc(-c3cnc([C@@H](C)O)nc3)cc(-c3cc(CN4C[C@@H](C)O[C@@H](C)C4)ccn3)c2s1.CCNC(=O)Nc1nc2cc(-c3cnc([C@H](C)O)nc3)cc(-c3cc(CN4C[C@@H](C)O[C@@H](C)C4)ccn3)c2s1.

What is the InChIKey of 1-[7-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-2-pyridinyl]-5-[2-[(1S)-1-hydroxyethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea;1-[7-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-2-pyridinyl]-5-[2-[(1R)-1-hydroxyethyl]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-(dimethylamino)acetate;2-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]propan-2-yl 2-morpholin-4-ylacetate?

The InChIKey is UAXTZLCOUXDXQO-OFDUPYLWSA-N. The full InChI is InChI=1S/C28H31N7O4S.2C28H33N7O3S.C26H29N7O3S/c1-4-29-26(37)34-27-33-22-14-18(13-20(24(22)40-27)21-7-5-6-8-30-21)19-15-31-25(32-16-19)28(2,3)39-23(36)17-35-9-11-38-12-10-35;2*1-5-29-27(37)34-28-33-24-10-20(21-11-31-26(18(4)36)32-12-21)9-22(25(24)39-28)23-8-19(6-7-30-23)15-35-13-16(2)38-17(3)14-35;1-6-27-24(35)32-25-31-20-12-16(11-18(22(20)37-25)19-9-7-8-10-28-19)17-13-29-23(30-14-17)26(2,3)36-21(34)15-33(4)5/h5-8,13-16H,4,9-12,17H2,1-3H3,(H2,29,33,34,37);2*6-12,16-18,36H,5,13-15H2,1-4H3,(H2,29,33,34,37);7-14H,6,15H2,1-5H3,(H2,27,31,32,35)/t;2*16-,17+,18-;/m.10./s1.

What are the key properties of 1-[7-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-2-pyridinyl]-5-[2-[(1S)-1-hydroxyethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea;1-[7-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-2-pyridinyl]-5-[2-[(1R)-1-hydroxyethyl]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-(dimethylamino)acetate;2-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]propan-2-yl 2-morpholin-4-ylacetate?

1-[7-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-2-pyridinyl]-5-[2-[(1S)-1-hydroxyethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea;1-[7-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-2-pyridinyl]-5-[2-[(1R)-1-hydroxyethyl]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-(dimethylamino)acetate;2-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]propan-2-yl 2-morpholin-4-ylacetate has a molecular weight of 2176.67 g/mol, XLogP of 17.60, 30 rotatable bonds, 10 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-2-pyridinyl]-5-[2-[(1S)-1-hydroxyethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea;1-[7-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-2-pyridinyl]-5-[2-[(1R)-1-hydroxyethyl]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-(dimethylamino)acetate;2-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]propan-2-yl 2-morpholin-4-ylacetate is sourced from PubChem (CID 161041386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).