[(1R,2S)-2-[[7-[(2-aminopyrimidin-5-yl)methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;2-[(2S)-1-[7-[(2-aminopyrimidin-5-yl)methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;1-ethyl-4-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]pyridin-2-one;1-ethyl-4-[[[3-ethyl-5-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]pyridin-2-one

C₈₆H₁₂₀N₂₈O₆ — CID 162058366

About [(1R,2S)-2-[[7-[(2-aminopyrimidin-5-yl)methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;2-[(2S)-1-[7-[(2-aminopyrimidin-5-yl)methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;1-ethyl-4-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]pyridin-2-one;1-ethyl-4-[[[3-ethyl-5-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]pyridin-2-one

[(1R,2S)-2-[[7-[(2-aminopyrimidin-5-yl)methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;2-[(2S)-1-[7-[(2-aminopyrimidin-5-yl)methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;1-ethyl-4-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]pyridin-2-one;1-ethyl-4-[[[3-ethyl-5-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]pyridin-2-one (PubChem CID 162058366) has the molecular formula C₈₆H₁₂₀N₂₈O₆ and a molecular weight of 1642.10 g/mol. Its IUPAC name is [(1R,2S)-2-[[7-[(2-aminopyrimidin-5-yl)methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;2-[(2S)-1-[7-[(2-aminopyrimidin-5-yl)methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;1-ethyl-4-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]pyridin-2-one;1-ethyl-4-[[[3-ethyl-5-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]pyridin-2-one.

Molecular Properties

• Compound Name: [(1R,2S)-2-[[7-[(2-aminopyrimidin-5-yl)methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;2-[(2S)-1-[7-[(2-aminopyrimidin-5-yl)methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;1-ethyl-4-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]pyridin-2-one;1-ethyl-4-[[[3-ethyl-5-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]pyridin-2-one
• PubChem CID: 162058366
• Molecular Formula: C₈₆H₁₂₀N₂₈O₆
• Molecular Weight: 1642.10 g/mol
• Exact Mass: 1640.99
• IUPAC Name: [(1R,2S)-2-[[7-[(2-aminopyrimidin-5-yl)methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;2-[(2S)-1-[7-[(2-aminopyrimidin-5-yl)methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;1-ethyl-4-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]pyridin-2-one;1-ethyl-4-[[[3-ethyl-5-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]pyridin-2-one
• SMILES: CCc1cnn2c(NCc3ccn(CC)c(=O)c3)cc(N3CCCC[C@H]3CCO)nc12.CCc1cnn2c(NCc3ccn(CC)c(=O)c3)cc(N[C@H]3CCCC[C@H]3CO)nc12.CCc1cnn2c(NCc3cnc(N)nc3)cc(N3CCCC[C@H]3CCO)nc12.CCc1cnn2c(NCc3cnc(N)nc3)cc(N[C@H]3CCCC[C@H]3CO)nc12
• InChI: InChI=1S/2C23H32N6O2.2C20H28N8O/c1-3-18-16-25-29-20(24-15-17-8-11-27(4-2)22(31)13-17)14-21(26-23(18)29)28-10-6-5-7-19(28)9-12-30;1-3-17-14-25-29-21(24-13-16-9-10-28(4-2)22(31)11-16)12-20(27-23(17)29)26-19-8-6-5-7-18(19)15-30;1-2-15-13-25-28-17(22-10-14-11-23-20(21)24-12-14)9-18(26-19(15)28)27-7-4-3-5-16(27)6-8-29;1-2-14-11-25-28-18(22-8-13-9-23-20(21)24-10-13)7-17(27-19(14)28)26-16-6-4-3-5-15(16)12-29/h8,11,13-14,16,19,24,30H,3-7,9-10,12,15H2,1-2H3;9-12,14,18-19,24,30H,3-8,13,15H2,1-2H3,(H,26,27);9,11-13,16,22,29H,2-8,10H2,1H3,(H2,21,23,24);7,9-11,15-16,22,29H,2-6,8,12H2,1H3,(H,26,27)(H2,21,23,24)/t19-;18-,19-;16-;15-,16-/m0000/s1
• InChIKey: YZMGWAHTKAFTMU-TXAKPYPXSA-N
• XLogP: 10.13
• TPSA: 427.94 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 34
• Rotatable Bonds: 30
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1642.10
LogP ≤ 5	10.13
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	34

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-[[7-[(2-aminopyrimidin-5-yl)methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;2-[(2S)-1-[7-[(2-aminopyrimidin-5-yl)methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;1-ethyl-4-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]pyridin-2-one;1-ethyl-4-[[[3-ethyl-5-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]pyridin-2-one?

The IUPAC name of [(1R,2S)-2-[[7-[(2-aminopyrimidin-5-yl)methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;2-[(2S)-1-[7-[(2-aminopyrimidin-5-yl)methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;1-ethyl-4-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]pyridin-2-one;1-ethyl-4-[[[3-ethyl-5-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]pyridin-2-one (CID 162058366) is [(1R,2S)-2-[[7-[(2-aminopyrimidin-5-yl)methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;2-[(2S)-1-[7-[(2-aminopyrimidin-5-yl)methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;1-ethyl-4-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]pyridin-2-one;1-ethyl-4-[[[3-ethyl-5-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]pyridin-2-one.

What is the SMILES notation for [(1R,2S)-2-[[7-[(2-aminopyrimidin-5-yl)methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;2-[(2S)-1-[7-[(2-aminopyrimidin-5-yl)methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;1-ethyl-4-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]pyridin-2-one;1-ethyl-4-[[[3-ethyl-5-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]pyridin-2-one?

The canonical SMILES for [(1R,2S)-2-[[7-[(2-aminopyrimidin-5-yl)methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;2-[(2S)-1-[7-[(2-aminopyrimidin-5-yl)methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;1-ethyl-4-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]pyridin-2-one;1-ethyl-4-[[[3-ethyl-5-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]pyridin-2-one is CCc1cnn2c(NCc3ccn(CC)c(=O)c3)cc(N3CCCC[C@H]3CCO)nc12.CCc1cnn2c(NCc3ccn(CC)c(=O)c3)cc(N[C@H]3CCCC[C@H]3CO)nc12.CCc1cnn2c(NCc3cnc(N)nc3)cc(N3CCCC[C@H]3CCO)nc12.CCc1cnn2c(NCc3cnc(N)nc3)cc(N[C@H]3CCCC[C@H]3CO)nc12.

What is the InChIKey of [(1R,2S)-2-[[7-[(2-aminopyrimidin-5-yl)methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;2-[(2S)-1-[7-[(2-aminopyrimidin-5-yl)methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;1-ethyl-4-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]pyridin-2-one;1-ethyl-4-[[[3-ethyl-5-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]pyridin-2-one?

The InChIKey is YZMGWAHTKAFTMU-TXAKPYPXSA-N. The full InChI is InChI=1S/2C23H32N6O2.2C20H28N8O/c1-3-18-16-25-29-20(24-15-17-8-11-27(4-2)22(31)13-17)14-21(26-23(18)29)28-10-6-5-7-19(28)9-12-30;1-3-17-14-25-29-21(24-13-16-9-10-28(4-2)22(31)11-16)12-20(27-23(17)29)26-19-8-6-5-7-18(19)15-30;1-2-15-13-25-28-17(22-10-14-11-23-20(21)24-12-14)9-18(26-19(15)28)27-7-4-3-5-16(27)6-8-29;1-2-14-11-25-28-18(22-8-13-9-23-20(21)24-10-13)7-17(27-19(14)28)26-16-6-4-3-5-15(16)12-29/h8,11,13-14,16,19,24,30H,3-7,9-10,12,15H2,1-2H3;9-12,14,18-19,24,30H,3-8,13,15H2,1-2H3,(H,26,27);9,11-13,16,22,29H,2-8,10H2,1H3,(H2,21,23,24);7,9-11,15-16,22,29H,2-6,8,12H2,1H3,(H,26,27)(H2,21,23,24)/t19-;18-,19-;16-;15-,16-/m0000/s1.

What are the key properties of [(1R,2S)-2-[[7-[(2-aminopyrimidin-5-yl)methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;2-[(2S)-1-[7-[(2-aminopyrimidin-5-yl)methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;1-ethyl-4-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]pyridin-2-one;1-ethyl-4-[[[3-ethyl-5-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]pyridin-2-one?

[(1R,2S)-2-[[7-[(2-aminopyrimidin-5-yl)methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;2-[(2S)-1-[7-[(2-aminopyrimidin-5-yl)methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;1-ethyl-4-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]pyridin-2-one;1-ethyl-4-[[[3-ethyl-5-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]pyridin-2-one has a molecular weight of 1642.10 g/mol, XLogP of 10.13, 30 rotatable bonds, 12 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S)-2-[[7-[(2-aminopyrimidin-5-yl)methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;2-[(2S)-1-[7-[(2-aminopyrimidin-5-yl)methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;1-ethyl-4-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]pyridin-2-one;1-ethyl-4-[[[3-ethyl-5-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]pyridin-2-one is sourced from PubChem (CID 162058366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 162058366 — identifiers, structure, computed properties (public domain)

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