methyl 2-[[2-[[2-[3-[1-[4-[4-[[4-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfinylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]piperidin-1-yl]methyl]piperidin-1-yl]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]-methylamino]acetyl]amino]acetate

C65H79F2N15O8S2 — CID 178154175

About methyl 2-[[2-[[2-[3-[1-[4-[4-[[4-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfinylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]piperidin-1-yl]methyl]piperidin-1-yl]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]-methylamino]acetyl]amino]acetate

methyl 2-[[2-[[2-[3-[1-[4-[4-[[4-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfinylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]piperidin-1-yl]methyl]piperidin-1-yl]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]-methylamino]acetyl]amino]acetate (PubChem CID 178154175) has the molecular formula C65H79F2N15O8S2 and a molecular weight of 1300.57 g/mol. Its IUPAC name is methyl 2-[[2-[[2-[3-[1-[4-[4-[[4-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfinylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]piperidin-1-yl]methyl]piperidin-1-yl]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]-methylamino]acetyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[2-[[2-[3-[1-[4-[4-[[4-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfinylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]piperidin-1-yl]methyl]piperidin-1-yl]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]-methylamino]acetyl]amino]acetate
• PubChem CID: 178154175
• Molecular Formula: C65H79F2N15O8S2
• Molecular Weight: 1300.57 g/mol
• Exact Mass: 1299.56
• IUPAC Name: methyl 2-[[2-[[2-[3-[1-[4-[4-[[4-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfinylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]piperidin-1-yl]methyl]piperidin-1-yl]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]-methylamino]acetyl]amino]acetate
• SMILES: CCCS(=O)Nc1cccc(-c2nc(C3CCN(C(=O)C4CCN(CC5CCN(C(=O)CCC(=O)N6CCC(c7nn(CC(=O)N(C)CC(=O)NCC(=O)OC)c8cccc(-c9cc%10c(cnn%10C)cc9F)c78)CC6)CC5)CC4)CC3)sc2-c2ccnc(N)n2)c1F
• InChI: InChI=1S/C65H79F2N15O8S2/c1-5-32-92(89)75-49-10-6-9-46(59(49)67)61-62(50-14-23-69-65(68)72-50)91-63(73-61)42-21-30-81(31-22-42)64(88)43-17-24-78(25-18-43)37-40-15-26-79(27-16-40)54(84)12-13-55(85)80-28-19-41(20-29-80)60-58-45(47-34-52-44(33-48(47)66)35-71-77(52)3)8-7-11-51(58)82(74-60)39-56(86)76(2)38-53(83)70-36-57(87)90-4/h6-11,14,23,33-35,40-43,75H,5,12-13,15-22,24-32,36-39H2,1-4H3,(H,70,83)(H2,68,69,72)
• InChIKey: XCNGLMVYURBJRN-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 269.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 21
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1300.57
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[2-[3-[1-[4-[4-[[4-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfinylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]piperidin-1-yl]methyl]piperidin-1-yl]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]-methylamino]acetyl]amino]acetate?

The IUPAC name of methyl 2-[[2-[[2-[3-[1-[4-[4-[[4-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfinylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]piperidin-1-yl]methyl]piperidin-1-yl]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]-methylamino]acetyl]amino]acetate (CID 178154175) is methyl 2-[[2-[[2-[3-[1-[4-[4-[[4-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfinylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]piperidin-1-yl]methyl]piperidin-1-yl]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]-methylamino]acetyl]amino]acetate.

What is the SMILES notation for methyl 2-[[2-[[2-[3-[1-[4-[4-[[4-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfinylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]piperidin-1-yl]methyl]piperidin-1-yl]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]-methylamino]acetyl]amino]acetate?

The canonical SMILES for methyl 2-[[2-[[2-[3-[1-[4-[4-[[4-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfinylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]piperidin-1-yl]methyl]piperidin-1-yl]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]-methylamino]acetyl]amino]acetate is CCCS(=O)Nc1cccc(-c2nc(C3CCN(C(=O)C4CCN(CC5CCN(C(=O)CCC(=O)N6CCC(c7nn(CC(=O)N(C)CC(=O)NCC(=O)OC)c8cccc(-c9cc%10c(cnn%10C)cc9F)c78)CC6)CC5)CC4)CC3)sc2-c2ccnc(N)n2)c1F.

What is the InChIKey of methyl 2-[[2-[[2-[3-[1-[4-[4-[[4-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfinylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]piperidin-1-yl]methyl]piperidin-1-yl]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]-methylamino]acetyl]amino]acetate?

The InChIKey is XCNGLMVYURBJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H79F2N15O8S2/c1-5-32-92(89)75-49-10-6-9-46(59(49)67)61-62(50-14-23-69-65(68)72-50)91-63(73-61)42-21-30-81(31-22-42)64(88)43-17-24-78(25-18-43)37-40-15-26-79(27-16-40)54(84)12-13-55(85)80-28-19-41(20-29-80)60-58-45(47-34-52-44(33-48(47)66)35-71-77(52)3)8-7-11-51(58)82(74-60)39-56(86)76(2)38-53(83)70-36-57(87)90-4/h6-11,14,23,33-35,40-43,75H,5,12-13,15-22,24-32,36-39H2,1-4H3,(H,70,83)(H2,68,69,72).

What are the key properties of methyl 2-[[2-[[2-[3-[1-[4-[4-[[4-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfinylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]piperidin-1-yl]methyl]piperidin-1-yl]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]-methylamino]acetyl]amino]acetate?

methyl 2-[[2-[[2-[3-[1-[4-[4-[[4-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfinylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]piperidin-1-yl]methyl]piperidin-1-yl]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]-methylamino]acetyl]amino]acetate has a molecular weight of 1300.57 g/mol, XLogP of 7.11, 21 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[[2-[3-[1-[4-[4-[[4-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfinylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]piperidin-1-yl]methyl]piperidin-1-yl]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]-methylamino]acetyl]amino]acetate is sourced from PubChem (CID 178154175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).