N-[3-[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide;1-[3-[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[[8-ethyl-2-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;N-[3-[[2-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]cyclohexyl]prop-2-enamide

C₉₃H₁₄₀N₂₆O₈ — CID 160665276

About N-[3-[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide;1-[3-[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[[8-ethyl-2-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;N-[3-[[2-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]cyclohexyl]prop-2-enamide

N-[3-[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide;1-[3-[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[[8-ethyl-2-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;N-[3-[[2-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]cyclohexyl]prop-2-enamide (PubChem CID 160665276) has the molecular formula C₉₃H₁₄₀N₂₆O₈ and a molecular weight of 1750.32 g/mol. Its IUPAC name is N-[3-[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide;1-[3-[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[[8-ethyl-2-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;N-[3-[[2-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]cyclohexyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide;1-[3-[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[[8-ethyl-2-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;N-[3-[[2-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]cyclohexyl]prop-2-enamide
• PubChem CID: 160665276
• Molecular Formula: C₉₃H₁₄₀N₂₆O₈
• Molecular Weight: 1750.32 g/mol
• Exact Mass: 1749.13
• IUPAC Name: N-[3-[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide;1-[3-[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[[8-ethyl-2-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;N-[3-[[2-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]cyclohexyl]prop-2-enamide
• SMILES: C=CC(=O)N1CCCC(Nc2cc(N3CCCC[C@H]3CCO)nc3c(CC)cnn23)C1.C=CC(=O)N1CCCC(Nc2nc(N3CCCC[C@H]3CCO)nc3c(CC)cnn23)C1.C=CC(=O)NC1CCCC(Nc2cc(N3CCCC[C@H]3CCO)nc3c(CC)cnn23)C1.C=CC(=O)NC1CCCC(Nc2nc(N3CCCC[C@H]3CCO)nc3c2ncn3C(C)C)C1
• InChI: InChI=1S/C24H37N7O2.C24H36N6O2.C23H34N6O2.C22H33N7O2/c1-4-20(33)26-17-8-7-9-18(14-17)27-22-21-23(31(15-25-21)16(2)3)29-24(28-22)30-12-6-5-10-19(30)11-13-32;1-3-17-16-25-30-22(26-18-8-7-9-19(14-18)27-23(32)4-2)15-21(28-24(17)30)29-12-6-5-10-20(29)11-13-31;1-3-17-15-24-29-21(25-18-8-7-11-27(16-18)22(31)4-2)14-20(26-23(17)29)28-12-6-5-9-19(28)10-13-30;1-3-16-14-23-29-20(16)25-21(28-12-6-5-9-18(28)10-13-30)26-22(29)24-17-8-7-11-27(15-17)19(31)4-2/h4,15-19,32H,1,5-14H2,2-3H3,(H,26,33)(H,27,28,29);4,15-16,18-20,26,31H,2-3,5-14H2,1H3,(H,27,32);4,14-15,18-19,25,30H,2-3,5-13,16H2,1H3;4,14,17-18,30H,2-3,5-13,15H2,1H3,(H,24,25,26)/t17?,18?,19-;18?,19?,20-;18?,19-;17?,18-/m0000/s1
• InChIKey: RMFBPCZZEDPFIJ-UFMFYJTPSA-N
• XLogP: 10.87
• TPSA: 387.88 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 30
• Rotatable Bonds: 30
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1750.32
LogP ≤ 5	10.87
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide;1-[3-[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[[8-ethyl-2-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;N-[3-[[2-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]cyclohexyl]prop-2-enamide?

The IUPAC name of N-[3-[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide;1-[3-[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[[8-ethyl-2-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;N-[3-[[2-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]cyclohexyl]prop-2-enamide (CID 160665276) is N-[3-[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide;1-[3-[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[[8-ethyl-2-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;N-[3-[[2-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]cyclohexyl]prop-2-enamide.

What is the SMILES notation for N-[3-[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide;1-[3-[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[[8-ethyl-2-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;N-[3-[[2-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]cyclohexyl]prop-2-enamide?

The canonical SMILES for N-[3-[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide;1-[3-[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[[8-ethyl-2-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;N-[3-[[2-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]cyclohexyl]prop-2-enamide is C=CC(=O)N1CCCC(Nc2cc(N3CCCC[C@H]3CCO)nc3c(CC)cnn23)C1.C=CC(=O)N1CCCC(Nc2nc(N3CCCC[C@H]3CCO)nc3c(CC)cnn23)C1.C=CC(=O)NC1CCCC(Nc2cc(N3CCCC[C@H]3CCO)nc3c(CC)cnn23)C1.C=CC(=O)NC1CCCC(Nc2nc(N3CCCC[C@H]3CCO)nc3c2ncn3C(C)C)C1.

What is the InChIKey of N-[3-[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide;1-[3-[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[[8-ethyl-2-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;N-[3-[[2-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]cyclohexyl]prop-2-enamide?

The InChIKey is RMFBPCZZEDPFIJ-UFMFYJTPSA-N. The full InChI is InChI=1S/C24H37N7O2.C24H36N6O2.C23H34N6O2.C22H33N7O2/c1-4-20(33)26-17-8-7-9-18(14-17)27-22-21-23(31(15-25-21)16(2)3)29-24(28-22)30-12-6-5-10-19(30)11-13-32;1-3-17-16-25-30-22(26-18-8-7-9-19(14-18)27-23(32)4-2)15-21(28-24(17)30)29-12-6-5-10-20(29)11-13-31;1-3-17-15-24-29-21(25-18-8-7-11-27(16-18)22(31)4-2)14-20(26-23(17)29)28-12-6-5-9-19(28)10-13-30;1-3-16-14-23-29-20(16)25-21(28-12-6-5-9-18(28)10-13-30)26-22(29)24-17-8-7-11-27(15-17)19(31)4-2/h4,15-19,32H,1,5-14H2,2-3H3,(H,26,33)(H,27,28,29);4,15-16,18-20,26,31H,2-3,5-14H2,1H3,(H,27,32);4,14-15,18-19,25,30H,2-3,5-13,16H2,1H3;4,14,17-18,30H,2-3,5-13,15H2,1H3,(H,24,25,26)/t17?,18?,19-;18?,19?,20-;18?,19-;17?,18-/m0000/s1.

What are the key properties of N-[3-[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide;1-[3-[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[[8-ethyl-2-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;N-[3-[[2-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]cyclohexyl]prop-2-enamide?

N-[3-[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide;1-[3-[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[[8-ethyl-2-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;N-[3-[[2-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]cyclohexyl]prop-2-enamide has a molecular weight of 1750.32 g/mol, XLogP of 10.87, 30 rotatable bonds, 10 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide;1-[3-[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[[8-ethyl-2-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;N-[3-[[2-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]cyclohexyl]prop-2-enamide is sourced from PubChem (CID 160665276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 160665276 — identifiers, structure, computed properties (public domain)

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