methyl 2-[(3R)-4-[[(2S,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methyl]-3-methylpiperazin-1-yl]pyrimidine-5-carboxylate

C40H53FN8O5 — CID 138556904

About methyl 2-[(3R)-4-[[(2S,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methyl]-3-methylpiperazin-1-yl]pyrimidine-5-carboxylate

methyl 2-[(3R)-4-[[(2S,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methyl]-3-methylpiperazin-1-yl]pyrimidine-5-carboxylate (PubChem CID 138556904) has the molecular formula C40H53FN8O5 and a molecular weight of 744.91 g/mol. Its IUPAC name is methyl 2-[(3R)-4-[[(2S,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methyl]-3-methylpiperazin-1-yl]pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[(3R)-4-[[(2S,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methyl]-3-methylpiperazin-1-yl]pyrimidine-5-carboxylate
• PubChem CID: 138556904
• Molecular Formula: C40H53FN8O5
• Molecular Weight: 744.91 g/mol
• Exact Mass: 744.41
• IUPAC Name: methyl 2-[(3R)-4-[[(2S,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methyl]-3-methylpiperazin-1-yl]pyrimidine-5-carboxylate
• SMILES: COC(=O)c1cnc(N2CCN(C[C@H]3CN(C(=O)OC(C)(C)C)[C@H](C)CN3CC(=O)N3CC(C)(C)c4ncc(Cc5ccc(F)cc5)cc43)[C@H](C)C2)nc1
• InChI: InChI=1S/C40H53FN8O5/c1-26-20-46(37-43-18-30(19-44-37)36(51)53-8)14-13-45(26)22-32-23-48(38(52)54-39(3,4)5)27(2)21-47(32)24-34(50)49-25-40(6,7)35-33(49)16-29(17-42-35)15-28-9-11-31(41)12-10-28/h9-12,16-19,26-27,32H,13-15,20-25H2,1-8H3/t26-,27-,32+/m1/s1
• InChIKey: VIBWMBFLKGZHEJ-BQUQFXLMSA-N
• XLogP: 4.53
• TPSA: 124.54 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.91
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3R)-4-[[(2S,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methyl]-3-methylpiperazin-1-yl]pyrimidine-5-carboxylate?

The IUPAC name of methyl 2-[(3R)-4-[[(2S,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methyl]-3-methylpiperazin-1-yl]pyrimidine-5-carboxylate (CID 138556904) is methyl 2-[(3R)-4-[[(2S,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methyl]-3-methylpiperazin-1-yl]pyrimidine-5-carboxylate.

What is the SMILES notation for methyl 2-[(3R)-4-[[(2S,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methyl]-3-methylpiperazin-1-yl]pyrimidine-5-carboxylate?

The canonical SMILES for methyl 2-[(3R)-4-[[(2S,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methyl]-3-methylpiperazin-1-yl]pyrimidine-5-carboxylate is COC(=O)c1cnc(N2CCN(C[C@H]3CN(C(=O)OC(C)(C)C)[C@H](C)CN3CC(=O)N3CC(C)(C)c4ncc(Cc5ccc(F)cc5)cc43)[C@H](C)C2)nc1.

What is the InChIKey of methyl 2-[(3R)-4-[[(2S,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methyl]-3-methylpiperazin-1-yl]pyrimidine-5-carboxylate?

The InChIKey is VIBWMBFLKGZHEJ-BQUQFXLMSA-N. The full InChI is InChI=1S/C40H53FN8O5/c1-26-20-46(37-43-18-30(19-44-37)36(51)53-8)14-13-45(26)22-32-23-48(38(52)54-39(3,4)5)27(2)21-47(32)24-34(50)49-25-40(6,7)35-33(49)16-29(17-42-35)15-28-9-11-31(41)12-10-28/h9-12,16-19,26-27,32H,13-15,20-25H2,1-8H3/t26-,27-,32+/m1/s1.

What are the key properties of methyl 2-[(3R)-4-[[(2S,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methyl]-3-methylpiperazin-1-yl]pyrimidine-5-carboxylate?

methyl 2-[(3R)-4-[[(2S,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methyl]-3-methylpiperazin-1-yl]pyrimidine-5-carboxylate has a molecular weight of 744.91 g/mol, XLogP of 4.53, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(3R)-4-[[(2S,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methyl]-3-methylpiperazin-1-yl]pyrimidine-5-carboxylate is sourced from PubChem (CID 138556904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).