5-methyl-7-[2-[4-[[(7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-yl)amino]methyl]phenyl]cyclopentyl]-N-[[5-[6-[2-[(3,4,5-trimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]-2-pyridinyl]methyl]pyrrolo[2,3-d]pyrimidin-2-amine

C57H53N15O3 — CID 123814191

About 5-methyl-7-[2-[4-[[(7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-yl)amino]methyl]phenyl]cyclopentyl]-N-[[5-[6-[2-[(3,4,5-trimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]-2-pyridinyl]methyl]pyrrolo[2,3-d]pyrimidin-2-amine

5-methyl-7-[2-[4-[[(7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-yl)amino]methyl]phenyl]cyclopentyl]-N-[[5-[6-[2-[(3,4,5-trimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]-2-pyridinyl]methyl]pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 123814191) has the molecular formula C57H53N15O3 and a molecular weight of 996.15 g/mol. Its IUPAC name is 5-methyl-7-[2-[4-[[(7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-yl)amino]methyl]phenyl]cyclopentyl]-N-[[5-[6-[2-[(3,4,5-trimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]-2-pyridinyl]methyl]pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-methyl-7-[2-[4-[[(7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-yl)amino]methyl]phenyl]cyclopentyl]-N-[[5-[6-[2-[(3,4,5-trimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]-2-pyridinyl]methyl]pyrrolo[2,3-d]pyrimidin-2-amine
• PubChem CID: 123814191
• Molecular Formula: C57H53N15O3
• Molecular Weight: 996.15 g/mol
• Exact Mass: 995.45
• IUPAC Name: 5-methyl-7-[2-[4-[[(7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-yl)amino]methyl]phenyl]cyclopentyl]-N-[[5-[6-[2-[(3,4,5-trimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]-2-pyridinyl]methyl]pyrrolo[2,3-d]pyrimidin-2-amine
• SMILES: COc1cc(CNc2ncc3ccn(-c4cccc(-c5ccc(CNc6ncc7c(C)cn(C8CCCC8c8ccc(CNc9ncc%10ccn(-c%11ccccn%11)c%10n9)cc8)c7n6)nc5)n4)c3n2)cc(OC)c1OC
• InChI: InChI=1S/C57H53N15O3/c1-35-34-72(46-11-7-9-43(46)38-16-14-36(15-17-38)27-60-55-62-30-40-20-23-70(52(40)67-55)49-12-5-6-22-58-49)54-44(35)33-65-57(69-54)64-32-42-19-18-39(29-59-42)45-10-8-13-50(66-45)71-24-21-41-31-63-56(68-53(41)71)61-28-37-25-47(73-2)51(75-4)48(26-37)74-3/h5-6,8,10,12-26,29-31,33-34,43,46H,7,9,11,27-28,32H2,1-4H3,(H,60,62,67)(H,61,63,68)(H,64,65,69)
• InChIKey: LZPPLMIXPLAFIO-UHFFFAOYSA-N
• XLogP: 10.43
• TPSA: 194.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 17
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	996.15
LogP ≤ 5	10.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 5-methyl-7-[2-[4-[[(7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-yl)amino]methyl]phenyl]cyclopentyl]-N-[[5-[6-[2-[(3,4,5-trimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]-2-pyridinyl]methyl]pyrrolo[2,3-d]pyrimidin-2-amine?

The IUPAC name of 5-methyl-7-[2-[4-[[(7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-yl)amino]methyl]phenyl]cyclopentyl]-N-[[5-[6-[2-[(3,4,5-trimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]-2-pyridinyl]methyl]pyrrolo[2,3-d]pyrimidin-2-amine (CID 123814191) is 5-methyl-7-[2-[4-[[(7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-yl)amino]methyl]phenyl]cyclopentyl]-N-[[5-[6-[2-[(3,4,5-trimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]-2-pyridinyl]methyl]pyrrolo[2,3-d]pyrimidin-2-amine.

What is the SMILES notation for 5-methyl-7-[2-[4-[[(7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-yl)amino]methyl]phenyl]cyclopentyl]-N-[[5-[6-[2-[(3,4,5-trimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]-2-pyridinyl]methyl]pyrrolo[2,3-d]pyrimidin-2-amine?

The canonical SMILES for 5-methyl-7-[2-[4-[[(7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-yl)amino]methyl]phenyl]cyclopentyl]-N-[[5-[6-[2-[(3,4,5-trimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]-2-pyridinyl]methyl]pyrrolo[2,3-d]pyrimidin-2-amine is COc1cc(CNc2ncc3ccn(-c4cccc(-c5ccc(CNc6ncc7c(C)cn(C8CCCC8c8ccc(CNc9ncc%10ccn(-c%11ccccn%11)c%10n9)cc8)c7n6)nc5)n4)c3n2)cc(OC)c1OC.

What is the InChIKey of 5-methyl-7-[2-[4-[[(7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-yl)amino]methyl]phenyl]cyclopentyl]-N-[[5-[6-[2-[(3,4,5-trimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]-2-pyridinyl]methyl]pyrrolo[2,3-d]pyrimidin-2-amine?

The InChIKey is LZPPLMIXPLAFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H53N15O3/c1-35-34-72(46-11-7-9-43(46)38-16-14-36(15-17-38)27-60-55-62-30-40-20-23-70(52(40)67-55)49-12-5-6-22-58-49)54-44(35)33-65-57(69-54)64-32-42-19-18-39(29-59-42)45-10-8-13-50(66-45)71-24-21-41-31-63-56(68-53(41)71)61-28-37-25-47(73-2)51(75-4)48(26-37)74-3/h5-6,8,10,12-26,29-31,33-34,43,46H,7,9,11,27-28,32H2,1-4H3,(H,60,62,67)(H,61,63,68)(H,64,65,69).

What are the key properties of 5-methyl-7-[2-[4-[[(7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-yl)amino]methyl]phenyl]cyclopentyl]-N-[[5-[6-[2-[(3,4,5-trimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]-2-pyridinyl]methyl]pyrrolo[2,3-d]pyrimidin-2-amine?

5-methyl-7-[2-[4-[[(7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-yl)amino]methyl]phenyl]cyclopentyl]-N-[[5-[6-[2-[(3,4,5-trimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]-2-pyridinyl]methyl]pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 996.15 g/mol, XLogP of 10.43, 17 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-7-[2-[4-[[(7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-yl)amino]methyl]phenyl]cyclopentyl]-N-[[5-[6-[2-[(3,4,5-trimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]-2-pyridinyl]methyl]pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 123814191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).