3-[(3R,5S)-3-[[1-[(3S,5R)-5-[[5-(2-acetylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-1-(2-cyanoacetyl)piperidin-3-yl]-5-(2-methoxypyrimidin-4-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile

C42H42N14O4 — CID 155258751

About 3-[(3R,5S)-3-[[1-[(3S,5R)-5-[[5-(2-acetylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-1-(2-cyanoacetyl)piperidin-3-yl]-5-(2-methoxypyrimidin-4-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile

3-[(3R,5S)-3-[[1-[(3S,5R)-5-[[5-(2-acetylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-1-(2-cyanoacetyl)piperidin-3-yl]-5-(2-methoxypyrimidin-4-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile (PubChem CID 155258751) has the molecular formula C42H42N14O4 and a molecular weight of 806.89 g/mol. Its IUPAC name is 3-[(3R,5S)-3-[[1-[(3S,5R)-5-[[5-(2-acetylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-1-(2-cyanoacetyl)piperidin-3-yl]-5-(2-methoxypyrimidin-4-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile.

Molecular Properties

• Compound Name: 3-[(3R,5S)-3-[[1-[(3S,5R)-5-[[5-(2-acetylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-1-(2-cyanoacetyl)piperidin-3-yl]-5-(2-methoxypyrimidin-4-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile
• PubChem CID: 155258751
• Molecular Formula: C42H42N14O4
• Molecular Weight: 806.89 g/mol
• Exact Mass: 806.35
• IUPAC Name: 3-[(3R,5S)-3-[[1-[(3S,5R)-5-[[5-(2-acetylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-1-(2-cyanoacetyl)piperidin-3-yl]-5-(2-methoxypyrimidin-4-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile
• SMILES: COc1nccc(-c2cnc3c(ccn3[C@H]3C[C@@H](Nc4c(-c5ccnc(C(C)=O)n5)cnc5[nH]ccc45)CN(C(=O)CC#N)C3)c2N[C@@H]2C[C@H](C)CN(C(=O)CC#N)C2)n1
• InChI: InChI=1S/C42H42N14O4/c1-24-16-26(21-54(20-24)35(58)4-10-43)50-38-30-9-15-56(41(30)49-19-32(38)34-8-14-47-42(53-34)60-3)28-17-27(22-55(23-28)36(59)5-11-44)51-37-29-6-12-46-40(29)48-18-31(37)33-7-13-45-39(52-33)25(2)57/h6-9,12-15,18-19,24,26-28H,4-5,16-17,20-23H2,1-3H3,(H,49,50)(H2,46,48,51)/t24-,26+,27+,28-/m0/s1
• InChIKey: VREZVIYNWTVCJD-VWEWBFCZSA-N
• XLogP: 4.77
• TPSA: 236.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.89
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,5S)-3-[[1-[(3S,5R)-5-[[5-(2-acetylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-1-(2-cyanoacetyl)piperidin-3-yl]-5-(2-methoxypyrimidin-4-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile?

The IUPAC name of 3-[(3R,5S)-3-[[1-[(3S,5R)-5-[[5-(2-acetylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-1-(2-cyanoacetyl)piperidin-3-yl]-5-(2-methoxypyrimidin-4-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile (CID 155258751) is 3-[(3R,5S)-3-[[1-[(3S,5R)-5-[[5-(2-acetylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-1-(2-cyanoacetyl)piperidin-3-yl]-5-(2-methoxypyrimidin-4-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile.

What is the SMILES notation for 3-[(3R,5S)-3-[[1-[(3S,5R)-5-[[5-(2-acetylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-1-(2-cyanoacetyl)piperidin-3-yl]-5-(2-methoxypyrimidin-4-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile?

The canonical SMILES for 3-[(3R,5S)-3-[[1-[(3S,5R)-5-[[5-(2-acetylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-1-(2-cyanoacetyl)piperidin-3-yl]-5-(2-methoxypyrimidin-4-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile is COc1nccc(-c2cnc3c(ccn3[C@H]3C[C@@H](Nc4c(-c5ccnc(C(C)=O)n5)cnc5[nH]ccc45)CN(C(=O)CC#N)C3)c2N[C@@H]2C[C@H](C)CN(C(=O)CC#N)C2)n1.

What is the InChIKey of 3-[(3R,5S)-3-[[1-[(3S,5R)-5-[[5-(2-acetylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-1-(2-cyanoacetyl)piperidin-3-yl]-5-(2-methoxypyrimidin-4-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile?

The InChIKey is VREZVIYNWTVCJD-VWEWBFCZSA-N. The full InChI is InChI=1S/C42H42N14O4/c1-24-16-26(21-54(20-24)35(58)4-10-43)50-38-30-9-15-56(41(30)49-19-32(38)34-8-14-47-42(53-34)60-3)28-17-27(22-55(23-28)36(59)5-11-44)51-37-29-6-12-46-40(29)48-18-31(37)33-7-13-45-39(52-33)25(2)57/h6-9,12-15,18-19,24,26-28H,4-5,16-17,20-23H2,1-3H3,(H,49,50)(H2,46,48,51)/t24-,26+,27+,28-/m0/s1.

What are the key properties of 3-[(3R,5S)-3-[[1-[(3S,5R)-5-[[5-(2-acetylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-1-(2-cyanoacetyl)piperidin-3-yl]-5-(2-methoxypyrimidin-4-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile?

3-[(3R,5S)-3-[[1-[(3S,5R)-5-[[5-(2-acetylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-1-(2-cyanoacetyl)piperidin-3-yl]-5-(2-methoxypyrimidin-4-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile has a molecular weight of 806.89 g/mol, XLogP of 4.77, 11 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R,5S)-3-[[1-[(3S,5R)-5-[[5-(2-acetylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-1-(2-cyanoacetyl)piperidin-3-yl]-5-(2-methoxypyrimidin-4-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 155258751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).