3-[(3R)-3-[[1-[(5R)-1-(2-cyanoacetyl)-5-[[1-[(5R)-1-(2-cyanoacetyl)-5-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-3-yl]-5-pyrimidin-2-ylpyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-(5-methyl-2-pyridinyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile

C59H56N20O3 — CID 155258687

About 3-[(3R)-3-[[1-[(5R)-1-(2-cyanoacetyl)-5-[[1-[(5R)-1-(2-cyanoacetyl)-5-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-3-yl]-5-pyrimidin-2-ylpyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-(5-methyl-2-pyridinyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile

3-[(3R)-3-[[1-[(5R)-1-(2-cyanoacetyl)-5-[[1-[(5R)-1-(2-cyanoacetyl)-5-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-3-yl]-5-pyrimidin-2-ylpyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-(5-methyl-2-pyridinyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (PubChem CID 155258687) has the molecular formula C59H56N20O3 and a molecular weight of 1093.23 g/mol. Its IUPAC name is 3-[(3R)-3-[[1-[(5R)-1-(2-cyanoacetyl)-5-[[1-[(5R)-1-(2-cyanoacetyl)-5-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-3-yl]-5-pyrimidin-2-ylpyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-(5-methyl-2-pyridinyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile.

Molecular Properties

• Compound Name: 3-[(3R)-3-[[1-[(5R)-1-(2-cyanoacetyl)-5-[[1-[(5R)-1-(2-cyanoacetyl)-5-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-3-yl]-5-pyrimidin-2-ylpyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-(5-methyl-2-pyridinyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
• PubChem CID: 155258687
• Molecular Formula: C59H56N20O3
• Molecular Weight: 1093.23 g/mol
• Exact Mass: 1092.48
• IUPAC Name: 3-[(3R)-3-[[1-[(5R)-1-(2-cyanoacetyl)-5-[[1-[(5R)-1-(2-cyanoacetyl)-5-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-3-yl]-5-pyrimidin-2-ylpyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-(5-methyl-2-pyridinyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
• SMILES: Cc1ccc(-c2cnc3c(ccn3C3C[C@@H](Nc4c(-c5ncccn5)cnc5c4ccn5C4C[C@@H](Nc5c(-c6ccncn6)cnc6[nH]ccc56)CN(C(=O)CC#N)C4)CN(C(=O)CC#N)C3)c2N[C@@H]2CCCN(C(=O)CC#N)C2)nc1
• InChI: InChI=1S/C59H56N20O3/c1-36-5-6-48(67-26-36)46-28-69-58-43(54(46)72-37-4-2-21-75(30-37)50(80)7-14-60)12-22-78(58)41-25-39(32-77(34-41)52(82)9-16-62)74-55-44-13-23-79(59(44)70-29-47(55)57-64-17-3-18-65-57)40-24-38(31-76(33-40)51(81)8-15-61)73-53-42-10-20-66-56(42)68-27-45(53)49-11-19-63-35-71-49/h3,5-6,10-13,17-20,22-23,26-29,35,37-41H,2,4,7-9,21,24-25,30-34H2,1H3,(H,69,72)(H,70,74)(H2,66,68,73)/t37-,38-,39-,40?,41?/m1/s1
• InChIKey: JHVQZROBVJXZTE-VHQJWLPYSA-N
• XLogP: 7.20
• TPSA: 297.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1093.23
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-[[1-[(5R)-1-(2-cyanoacetyl)-5-[[1-[(5R)-1-(2-cyanoacetyl)-5-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-3-yl]-5-pyrimidin-2-ylpyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-(5-methyl-2-pyridinyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?

The IUPAC name of 3-[(3R)-3-[[1-[(5R)-1-(2-cyanoacetyl)-5-[[1-[(5R)-1-(2-cyanoacetyl)-5-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-3-yl]-5-pyrimidin-2-ylpyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-(5-methyl-2-pyridinyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (CID 155258687) is 3-[(3R)-3-[[1-[(5R)-1-(2-cyanoacetyl)-5-[[1-[(5R)-1-(2-cyanoacetyl)-5-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-3-yl]-5-pyrimidin-2-ylpyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-(5-methyl-2-pyridinyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile.

What is the SMILES notation for 3-[(3R)-3-[[1-[(5R)-1-(2-cyanoacetyl)-5-[[1-[(5R)-1-(2-cyanoacetyl)-5-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-3-yl]-5-pyrimidin-2-ylpyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-(5-methyl-2-pyridinyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?

The canonical SMILES for 3-[(3R)-3-[[1-[(5R)-1-(2-cyanoacetyl)-5-[[1-[(5R)-1-(2-cyanoacetyl)-5-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-3-yl]-5-pyrimidin-2-ylpyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-(5-methyl-2-pyridinyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile is Cc1ccc(-c2cnc3c(ccn3C3C[C@@H](Nc4c(-c5ncccn5)cnc5c4ccn5C4C[C@@H](Nc5c(-c6ccncn6)cnc6[nH]ccc56)CN(C(=O)CC#N)C4)CN(C(=O)CC#N)C3)c2N[C@@H]2CCCN(C(=O)CC#N)C2)nc1.

What is the InChIKey of 3-[(3R)-3-[[1-[(5R)-1-(2-cyanoacetyl)-5-[[1-[(5R)-1-(2-cyanoacetyl)-5-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-3-yl]-5-pyrimidin-2-ylpyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-(5-methyl-2-pyridinyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?

The InChIKey is JHVQZROBVJXZTE-VHQJWLPYSA-N. The full InChI is InChI=1S/C59H56N20O3/c1-36-5-6-48(67-26-36)46-28-69-58-43(54(46)72-37-4-2-21-75(30-37)50(80)7-14-60)12-22-78(58)41-25-39(32-77(34-41)52(82)9-16-62)74-55-44-13-23-79(59(44)70-29-47(55)57-64-17-3-18-65-57)40-24-38(31-76(33-40)51(81)8-15-61)73-53-42-10-20-66-56(42)68-27-45(53)49-11-19-63-35-71-49/h3,5-6,10-13,17-20,22-23,26-29,35,37-41H,2,4,7-9,21,24-25,30-34H2,1H3,(H,69,72)(H,70,74)(H2,66,68,73)/t37-,38-,39-,40?,41?/m1/s1.

What are the key properties of 3-[(3R)-3-[[1-[(5R)-1-(2-cyanoacetyl)-5-[[1-[(5R)-1-(2-cyanoacetyl)-5-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-3-yl]-5-pyrimidin-2-ylpyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-(5-methyl-2-pyridinyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?

3-[(3R)-3-[[1-[(5R)-1-(2-cyanoacetyl)-5-[[1-[(5R)-1-(2-cyanoacetyl)-5-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-3-yl]-5-pyrimidin-2-ylpyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-(5-methyl-2-pyridinyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile has a molecular weight of 1093.23 g/mol, XLogP of 7.20, 14 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R)-3-[[1-[(5R)-1-(2-cyanoacetyl)-5-[[1-[(5R)-1-(2-cyanoacetyl)-5-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-3-yl]-5-pyrimidin-2-ylpyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]-5-(5-methyl-2-pyridinyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 155258687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).