[4-[[2-[(1-methylpyrrolidine-2-carbonyl)amino]acetyl]amino]phenyl]methyl N-[2-[[4-[[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl]-N-methylcarbamate

C37H49N11O6 — CID 178036409

About [4-[[2-[(1-methylpyrrolidine-2-carbonyl)amino]acetyl]amino]phenyl]methyl N-[2-[[4-[[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl]-N-methylcarbamate

[4-[[2-[(1-methylpyrrolidine-2-carbonyl)amino]acetyl]amino]phenyl]methyl N-[2-[[4-[[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl]-N-methylcarbamate (PubChem CID 178036409) has the molecular formula C37H49N11O6 and a molecular weight of 743.87 g/mol. Its IUPAC name is [4-[[2-[(1-methylpyrrolidine-2-carbonyl)amino]acetyl]amino]phenyl]methyl N-[2-[[4-[[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: [4-[[2-[(1-methylpyrrolidine-2-carbonyl)amino]acetyl]amino]phenyl]methyl N-[2-[[4-[[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl]-N-methylcarbamate
• PubChem CID: 178036409
• Molecular Formula: C37H49N11O6
• Molecular Weight: 743.87 g/mol
• Exact Mass: 743.39
• IUPAC Name: [4-[[2-[(1-methylpyrrolidine-2-carbonyl)amino]acetyl]amino]phenyl]methyl N-[2-[[4-[[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl]-N-methylcarbamate
• SMILES: CC1CCN(C(=O)CC#N)CC1N(C)c1ncnc2c1ccn2C(=O)N(C)CCN(C)C(=O)OCc1ccc(NC(=O)CNC(=O)C2CCCN2C)cc1
• InChI: InChI=1S/C37H49N11O6/c1-25-13-17-47(32(50)12-15-38)22-30(25)46(5)33-28-14-18-48(34(28)41-24-40-33)36(52)44(3)19-20-45(4)37(53)54-23-26-8-10-27(11-9-26)42-31(49)21-39-35(51)29-7-6-16-43(29)2/h8-11,14,18,24-25,29-30H,6-7,12-13,16-17,19-23H2,1-5H3,(H,39,51)(H,42,49)
• InChIKey: NLKOKBQQXSLMRY-UHFFFAOYSA-N
• XLogP: 2.34
• TPSA: 189.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.87
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[(1-methylpyrrolidine-2-carbonyl)amino]acetyl]amino]phenyl]methyl N-[2-[[4-[[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl]-N-methylcarbamate?

The IUPAC name of [4-[[2-[(1-methylpyrrolidine-2-carbonyl)amino]acetyl]amino]phenyl]methyl N-[2-[[4-[[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl]-N-methylcarbamate (CID 178036409) is [4-[[2-[(1-methylpyrrolidine-2-carbonyl)amino]acetyl]amino]phenyl]methyl N-[2-[[4-[[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl]-N-methylcarbamate.

What is the SMILES notation for [4-[[2-[(1-methylpyrrolidine-2-carbonyl)amino]acetyl]amino]phenyl]methyl N-[2-[[4-[[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl]-N-methylcarbamate?

The canonical SMILES for [4-[[2-[(1-methylpyrrolidine-2-carbonyl)amino]acetyl]amino]phenyl]methyl N-[2-[[4-[[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl]-N-methylcarbamate is CC1CCN(C(=O)CC#N)CC1N(C)c1ncnc2c1ccn2C(=O)N(C)CCN(C)C(=O)OCc1ccc(NC(=O)CNC(=O)C2CCCN2C)cc1.

What is the InChIKey of [4-[[2-[(1-methylpyrrolidine-2-carbonyl)amino]acetyl]amino]phenyl]methyl N-[2-[[4-[[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl]-N-methylcarbamate?

The InChIKey is NLKOKBQQXSLMRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49N11O6/c1-25-13-17-47(32(50)12-15-38)22-30(25)46(5)33-28-14-18-48(34(28)41-24-40-33)36(52)44(3)19-20-45(4)37(53)54-23-26-8-10-27(11-9-26)42-31(49)21-39-35(51)29-7-6-16-43(29)2/h8-11,14,18,24-25,29-30H,6-7,12-13,16-17,19-23H2,1-5H3,(H,39,51)(H,42,49).

What are the key properties of [4-[[2-[(1-methylpyrrolidine-2-carbonyl)amino]acetyl]amino]phenyl]methyl N-[2-[[4-[[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl]-N-methylcarbamate?

[4-[[2-[(1-methylpyrrolidine-2-carbonyl)amino]acetyl]amino]phenyl]methyl N-[2-[[4-[[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl]-N-methylcarbamate has a molecular weight of 743.87 g/mol, XLogP of 2.34, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-[(1-methylpyrrolidine-2-carbonyl)amino]acetyl]amino]phenyl]methyl N-[2-[[4-[[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 178036409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).