2-[(3R,4R)-1-[6-[[1-[2-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethyl]-3-methoxypyrazol-4-yl]amino]-9-methylpurin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide

C40H50FN15O4 — CID 175886532

About 2-[(3R,4R)-1-[6-[[1-[2-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethyl]-3-methoxypyrazol-4-yl]amino]-9-methylpurin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide

2-[(3R,4R)-1-[6-[[1-[2-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethyl]-3-methoxypyrazol-4-yl]amino]-9-methylpurin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide (PubChem CID 175886532) has the molecular formula C40H50FN15O4 and a molecular weight of 823.94 g/mol. Its IUPAC name is 2-[(3R,4R)-1-[6-[[1-[2-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethyl]-3-methoxypyrazol-4-yl]amino]-9-methylpurin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide.

Molecular Properties

• Compound Name: 2-[(3R,4R)-1-[6-[[1-[2-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethyl]-3-methoxypyrazol-4-yl]amino]-9-methylpurin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide
• PubChem CID: 175886532
• Molecular Formula: C40H50FN15O4
• Molecular Weight: 823.94 g/mol
• Exact Mass: 823.42
• IUPAC Name: 2-[(3R,4R)-1-[6-[[1-[2-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethyl]-3-methoxypyrazol-4-yl]amino]-9-methylpurin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide
• SMILES: C=C(C(N)=O)[C@@H]1CN(c2nc(Nc3cn(CCOc4ccc(CNc5cc(N6CCCC[C@H]6CCO)nc6c(CC)cnn56)cn4)nc3OC)c3ncn(C)c3n2)C[C@@H]1F
• InChI: InChI=1S/C40H50FN15O4/c1-5-26-19-46-56-31(16-32(48-37(26)56)55-12-7-6-8-27(55)11-14-57)43-17-25-9-10-33(44-18-25)60-15-13-54-22-30(39(51-54)59-4)47-36-34-38(52(3)23-45-34)50-40(49-36)53-20-28(29(41)21-53)24(2)35(42)58/h9-10,16,18-19,22-23,27-29,43,57H,2,5-8,11-15,17,20-21H2,1,3-4H3,(H2,42,58)(H,47,49,50)/t27-,28-,29-/m0/s1
• InChIKey: JMTFHMWTDPRPQK-AWCRTANDSA-N
• XLogP: 3.56
• TPSA: 216.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 17
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.94
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-1-[6-[[1-[2-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethyl]-3-methoxypyrazol-4-yl]amino]-9-methylpurin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide?

The IUPAC name of 2-[(3R,4R)-1-[6-[[1-[2-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethyl]-3-methoxypyrazol-4-yl]amino]-9-methylpurin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide (CID 175886532) is 2-[(3R,4R)-1-[6-[[1-[2-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethyl]-3-methoxypyrazol-4-yl]amino]-9-methylpurin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide.

What is the SMILES notation for 2-[(3R,4R)-1-[6-[[1-[2-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethyl]-3-methoxypyrazol-4-yl]amino]-9-methylpurin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide?

The canonical SMILES for 2-[(3R,4R)-1-[6-[[1-[2-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethyl]-3-methoxypyrazol-4-yl]amino]-9-methylpurin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide is C=C(C(N)=O)[C@@H]1CN(c2nc(Nc3cn(CCOc4ccc(CNc5cc(N6CCCC[C@H]6CCO)nc6c(CC)cnn56)cn4)nc3OC)c3ncn(C)c3n2)C[C@@H]1F.

What is the InChIKey of 2-[(3R,4R)-1-[6-[[1-[2-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethyl]-3-methoxypyrazol-4-yl]amino]-9-methylpurin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide?

The InChIKey is JMTFHMWTDPRPQK-AWCRTANDSA-N. The full InChI is InChI=1S/C40H50FN15O4/c1-5-26-19-46-56-31(16-32(48-37(26)56)55-12-7-6-8-27(55)11-14-57)43-17-25-9-10-33(44-18-25)60-15-13-54-22-30(39(51-54)59-4)47-36-34-38(52(3)23-45-34)50-40(49-36)53-20-28(29(41)21-53)24(2)35(42)58/h9-10,16,18-19,22-23,27-29,43,57H,2,5-8,11-15,17,20-21H2,1,3-4H3,(H2,42,58)(H,47,49,50)/t27-,28-,29-/m0/s1.

What are the key properties of 2-[(3R,4R)-1-[6-[[1-[2-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethyl]-3-methoxypyrazol-4-yl]amino]-9-methylpurin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide?

2-[(3R,4R)-1-[6-[[1-[2-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethyl]-3-methoxypyrazol-4-yl]amino]-9-methylpurin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide has a molecular weight of 823.94 g/mol, XLogP of 3.56, 17 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,4R)-1-[6-[[1-[2-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethyl]-3-methoxypyrazol-4-yl]amino]-9-methylpurin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide is sourced from PubChem (CID 175886532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).