3-[(3R)-3-[2-(dimethylamino)ethyl-(5-fluoro-6-morpholin-4-yl-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[[5-fluoro-2-pyrazolo[1,5-a]pyridin-3-yl-6-[4-[(4-pyrrolidin-1-yl-2-pyridinyl)methyl]piperazin-1-yl]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile

C₆₀H₇₂F₂N₂₀O₃ — CID 118140498

About 3-[(3R)-3-[2-(dimethylamino)ethyl-(5-fluoro-6-morpholin-4-yl-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[[5-fluoro-2-pyrazolo[1,5-a]pyridin-3-yl-6-[4-[(4-pyrrolidin-1-yl-2-pyridinyl)methyl]piperazin-1-yl]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile

3-[(3R)-3-[2-(dimethylamino)ethyl-(5-fluoro-6-morpholin-4-yl-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[[5-fluoro-2-pyrazolo[1,5-a]pyridin-3-yl-6-[4-[(4-pyrrolidin-1-yl-2-pyridinyl)methyl]piperazin-1-yl]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (PubChem CID 118140498) has the molecular formula C₆₀H₇₂F₂N₂₀O₃ and a molecular weight of 1159.37 g/mol. Its IUPAC name is 3-[(3R)-3-[2-(dimethylamino)ethyl-(5-fluoro-6-morpholin-4-yl-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[[5-fluoro-2-pyrazolo[1,5-a]pyridin-3-yl-6-[4-[(4-pyrrolidin-1-yl-2-pyridinyl)methyl]piperazin-1-yl]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile.

Molecular Properties

• Compound Name: 3-[(3R)-3-[2-(dimethylamino)ethyl-(5-fluoro-6-morpholin-4-yl-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[[5-fluoro-2-pyrazolo[1,5-a]pyridin-3-yl-6-[4-[(4-pyrrolidin-1-yl-2-pyridinyl)methyl]piperazin-1-yl]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
• PubChem CID: 118140498
• Molecular Formula: C₆₀H₇₂F₂N₂₀O₃
• Molecular Weight: 1159.37 g/mol
• Exact Mass: 1158.61
• IUPAC Name: 3-[(3R)-3-[2-(dimethylamino)ethyl-(5-fluoro-6-morpholin-4-yl-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[[5-fluoro-2-pyrazolo[1,5-a]pyridin-3-yl-6-[4-[(4-pyrrolidin-1-yl-2-pyridinyl)methyl]piperazin-1-yl]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
• SMILES: CN(C)CCN(c1nc(-c2cnn3ccccc23)nc(N2CCOCC2)c1F)[C@@H]1CCCN(C(=O)CC#N)C1.N#CCC(=O)N1CCC[C@@H](Nc2nc(-c3cnn4ccccc34)nc(N3CCN(Cc4cc(N5CCCC5)ccn4)CC3)c2F)C1
• InChI: InChI=1S/C33H38FN11O.C27H34FN9O2/c34-30-32(38-24-6-5-14-44(23-24)29(46)8-10-35)39-31(27-21-37-45-15-2-1-7-28(27)45)40-33(30)43-18-16-41(17-19-43)22-25-20-26(9-11-36-25)42-12-3-4-13-42;1-33(2)12-13-36(20-6-5-10-35(19-20)23(38)8-9-29)27-24(28)26(34-14-16-39-17-15-34)31-25(32-27)21-18-30-37-11-4-3-7-22(21)37/h1-2,7,9,11,15,20-21,24H,3-6,8,12-14,16-19,22-23H2,(H,38,39,40);3-4,7,11,18,20H,5-6,8,10,12-17,19H2,1-2H3/t24-;20-/m11/s1
• InChIKey: MSSJSTVSDGYCBS-DWGMQXGPSA-N
• XLogP: 5.60
• TPSA: 227.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 21
• Rotatable Bonds: 16
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1159.37
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-[2-(dimethylamino)ethyl-(5-fluoro-6-morpholin-4-yl-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[[5-fluoro-2-pyrazolo[1,5-a]pyridin-3-yl-6-[4-[(4-pyrrolidin-1-yl-2-pyridinyl)methyl]piperazin-1-yl]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?

The IUPAC name of 3-[(3R)-3-[2-(dimethylamino)ethyl-(5-fluoro-6-morpholin-4-yl-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[[5-fluoro-2-pyrazolo[1,5-a]pyridin-3-yl-6-[4-[(4-pyrrolidin-1-yl-2-pyridinyl)methyl]piperazin-1-yl]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (CID 118140498) is 3-[(3R)-3-[2-(dimethylamino)ethyl-(5-fluoro-6-morpholin-4-yl-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[[5-fluoro-2-pyrazolo[1,5-a]pyridin-3-yl-6-[4-[(4-pyrrolidin-1-yl-2-pyridinyl)methyl]piperazin-1-yl]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile.

What is the SMILES notation for 3-[(3R)-3-[2-(dimethylamino)ethyl-(5-fluoro-6-morpholin-4-yl-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[[5-fluoro-2-pyrazolo[1,5-a]pyridin-3-yl-6-[4-[(4-pyrrolidin-1-yl-2-pyridinyl)methyl]piperazin-1-yl]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?

The canonical SMILES for 3-[(3R)-3-[2-(dimethylamino)ethyl-(5-fluoro-6-morpholin-4-yl-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[[5-fluoro-2-pyrazolo[1,5-a]pyridin-3-yl-6-[4-[(4-pyrrolidin-1-yl-2-pyridinyl)methyl]piperazin-1-yl]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile is CN(C)CCN(c1nc(-c2cnn3ccccc23)nc(N2CCOCC2)c1F)[C@@H]1CCCN(C(=O)CC#N)C1.N#CCC(=O)N1CCC[C@@H](Nc2nc(-c3cnn4ccccc34)nc(N3CCN(Cc4cc(N5CCCC5)ccn4)CC3)c2F)C1.

What is the InChIKey of 3-[(3R)-3-[2-(dimethylamino)ethyl-(5-fluoro-6-morpholin-4-yl-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[[5-fluoro-2-pyrazolo[1,5-a]pyridin-3-yl-6-[4-[(4-pyrrolidin-1-yl-2-pyridinyl)methyl]piperazin-1-yl]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?

The InChIKey is MSSJSTVSDGYCBS-DWGMQXGPSA-N. The full InChI is InChI=1S/C33H38FN11O.C27H34FN9O2/c34-30-32(38-24-6-5-14-44(23-24)29(46)8-10-35)39-31(27-21-37-45-15-2-1-7-28(27)45)40-33(30)43-18-16-41(17-19-43)22-25-20-26(9-11-36-25)42-12-3-4-13-42;1-33(2)12-13-36(20-6-5-10-35(19-20)23(38)8-9-29)27-24(28)26(34-14-16-39-17-15-34)31-25(32-27)21-18-30-37-11-4-3-7-22(21)37/h1-2,7,9,11,15,20-21,24H,3-6,8,12-14,16-19,22-23H2,(H,38,39,40);3-4,7,11,18,20H,5-6,8,10,12-17,19H2,1-2H3/t24-;20-/m11/s1.

What are the key properties of 3-[(3R)-3-[2-(dimethylamino)ethyl-(5-fluoro-6-morpholin-4-yl-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[[5-fluoro-2-pyrazolo[1,5-a]pyridin-3-yl-6-[4-[(4-pyrrolidin-1-yl-2-pyridinyl)methyl]piperazin-1-yl]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?

3-[(3R)-3-[2-(dimethylamino)ethyl-(5-fluoro-6-morpholin-4-yl-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[[5-fluoro-2-pyrazolo[1,5-a]pyridin-3-yl-6-[4-[(4-pyrrolidin-1-yl-2-pyridinyl)methyl]piperazin-1-yl]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile has a molecular weight of 1159.37 g/mol, XLogP of 5.60, 16 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R)-3-[2-(dimethylamino)ethyl-(5-fluoro-6-morpholin-4-yl-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile;3-[(3R)-3-[[5-fluoro-2-pyrazolo[1,5-a]pyridin-3-yl-6-[4-[(4-pyrrolidin-1-yl-2-pyridinyl)methyl]piperazin-1-yl]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 118140498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118140498 — identifiers, structure, computed properties (public domain)

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