[(1R,2R)-2-[[3-cyclopropyl-7-[(1-methylpyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexyl]methanol;5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1-methylpyridin-2-one;[(1R,2R)-2-[[3-ethyl-7-[(1-methyl-2-methylidene-4-pyridinyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexyl]methanol;2-[(2S)-1-[3-ethyl-7-[(1-methyl-2-methylidene-4-pyridinyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;methane

C94H131N22O5+ — CID 159027695

About [(1R,2R)-2-[[3-cyclopropyl-7-[(1-methylpyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexyl]methanol;5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1-methylpyridin-2-one;[(1R,2R)-2-[[3-ethyl-7-[(1-methyl-2-methylidene-4-pyridinyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexyl]methanol;2-[(2S)-1-[3-ethyl-7-[(1-methyl-2-methylidene-4-pyridinyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;methane

[(1R,2R)-2-[[3-cyclopropyl-7-[(1-methylpyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexyl]methanol;5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1-methylpyridin-2-one;[(1R,2R)-2-[[3-ethyl-7-[(1-methyl-2-methylidene-4-pyridinyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexyl]methanol;2-[(2S)-1-[3-ethyl-7-[(1-methyl-2-methylidene-4-pyridinyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;methane (PubChem CID 159027695) has the molecular formula C94H131N22O5+ and a molecular weight of 1649.23 g/mol. Its IUPAC name is [(1R,2R)-2-[[3-cyclopropyl-7-[(1-methylpyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexyl]methanol;5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1-methylpyridin-2-one;[(1R,2R)-2-[[3-ethyl-7-[(1-methyl-2-methylidene-4-pyridinyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexyl]methanol;2-[(2S)-1-[3-ethyl-7-[(1-methyl-2-methylidene-4-pyridinyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;methane.

Molecular Properties

• Compound Name: [(1R,2R)-2-[[3-cyclopropyl-7-[(1-methylpyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexyl]methanol;5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1-methylpyridin-2-one;[(1R,2R)-2-[[3-ethyl-7-[(1-methyl-2-methylidene-4-pyridinyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexyl]methanol;2-[(2S)-1-[3-ethyl-7-[(1-methyl-2-methylidene-4-pyridinyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;methane
• PubChem CID: 159027695
• Molecular Formula: C94H131N22O5+
• Molecular Weight: 1649.23 g/mol
• Exact Mass: 1648.07
• IUPAC Name: [(1R,2R)-2-[[3-cyclopropyl-7-[(1-methylpyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexyl]methanol;5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1-methylpyridin-2-one;[(1R,2R)-2-[[3-ethyl-7-[(1-methyl-2-methylidene-4-pyridinyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexyl]methanol;2-[(2S)-1-[3-ethyl-7-[(1-methyl-2-methylidene-4-pyridinyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;methane
• SMILES: C.C=C1C=C(CNc2cc(C[C@H]3CCCC[C@H]3CO)nc3c(CC)cnn23)C=CN1C.C=C1C=C(CNc2cc(N3CCCC[C@H]3CCO)nc3c(CC)cnn23)C=CN1C.CCc1cnn2c(NCc3ccc(=O)n(C)c3)cc(N3CCCC[C@H]3CCO)nc12.C[n+]1cccc(CNc2cc(C[C@H]3CCCC[C@H]3CO)nc3c(C4CC4)cnn23)c1
• InChI: InChI=1S/C24H32N5O.C24H33N5O.C23H32N6O.C22H30N6O2.CH4/c1-28-10-4-5-17(15-28)13-25-23-12-21(11-19-6-2-3-7-20(19)16-30)27-24-22(18-8-9-18)14-26-29(23)24;1-4-19-15-26-29-23(25-14-18-9-10-28(3)17(2)11-18)13-22(27-24(19)29)12-20-7-5-6-8-21(20)16-30;1-4-19-16-25-29-21(24-15-18-8-11-27(3)17(2)13-18)14-22(26-23(19)29)28-10-6-5-7-20(28)9-12-30;1-3-17-14-24-28-19(23-13-16-7-8-21(30)26(2)15-16)12-20(25-22(17)28)27-10-5-4-6-18(27)9-11-29;/h4-5,10,12,14-15,18-20,25,30H,2-3,6-9,11,13,16H2,1H3;9-11,13,15,20-21,25,30H,2,4-8,12,14,16H2,1,3H3;8,11,13-14,16,20,24,30H,2,4-7,9-10,12,15H2,1,3H3;7-8,12,14-15,18,23,29H,3-6,9-11,13H2,1-2H3;1H4/q+1;;;;/t19-,20+;20-,21+;20-;18-;/m1100./s1
• InChIKey: JUMCWSRUSDGEMP-GCXLNQGISA-N
• XLogP: 13.65
• TPSA: 288.64 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 26
• Rotatable Bonds: 28
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1649.23
LogP ≤ 5	13.65
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-[[3-cyclopropyl-7-[(1-methylpyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexyl]methanol;5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1-methylpyridin-2-one;[(1R,2R)-2-[[3-ethyl-7-[(1-methyl-2-methylidene-4-pyridinyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexyl]methanol;2-[(2S)-1-[3-ethyl-7-[(1-methyl-2-methylidene-4-pyridinyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;methane?

The IUPAC name of [(1R,2R)-2-[[3-cyclopropyl-7-[(1-methylpyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexyl]methanol;5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1-methylpyridin-2-one;[(1R,2R)-2-[[3-ethyl-7-[(1-methyl-2-methylidene-4-pyridinyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexyl]methanol;2-[(2S)-1-[3-ethyl-7-[(1-methyl-2-methylidene-4-pyridinyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;methane (CID 159027695) is [(1R,2R)-2-[[3-cyclopropyl-7-[(1-methylpyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexyl]methanol;5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1-methylpyridin-2-one;[(1R,2R)-2-[[3-ethyl-7-[(1-methyl-2-methylidene-4-pyridinyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexyl]methanol;2-[(2S)-1-[3-ethyl-7-[(1-methyl-2-methylidene-4-pyridinyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;methane.

What is the SMILES notation for [(1R,2R)-2-[[3-cyclopropyl-7-[(1-methylpyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexyl]methanol;5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1-methylpyridin-2-one;[(1R,2R)-2-[[3-ethyl-7-[(1-methyl-2-methylidene-4-pyridinyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexyl]methanol;2-[(2S)-1-[3-ethyl-7-[(1-methyl-2-methylidene-4-pyridinyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;methane?

The canonical SMILES for [(1R,2R)-2-[[3-cyclopropyl-7-[(1-methylpyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexyl]methanol;5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1-methylpyridin-2-one;[(1R,2R)-2-[[3-ethyl-7-[(1-methyl-2-methylidene-4-pyridinyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexyl]methanol;2-[(2S)-1-[3-ethyl-7-[(1-methyl-2-methylidene-4-pyridinyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;methane is C.C=C1C=C(CNc2cc(C[C@H]3CCCC[C@H]3CO)nc3c(CC)cnn23)C=CN1C.C=C1C=C(CNc2cc(N3CCCC[C@H]3CCO)nc3c(CC)cnn23)C=CN1C.CCc1cnn2c(NCc3ccc(=O)n(C)c3)cc(N3CCCC[C@H]3CCO)nc12.C[n+]1cccc(CNc2cc(C[C@H]3CCCC[C@H]3CO)nc3c(C4CC4)cnn23)c1.

What is the InChIKey of [(1R,2R)-2-[[3-cyclopropyl-7-[(1-methylpyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexyl]methanol;5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1-methylpyridin-2-one;[(1R,2R)-2-[[3-ethyl-7-[(1-methyl-2-methylidene-4-pyridinyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexyl]methanol;2-[(2S)-1-[3-ethyl-7-[(1-methyl-2-methylidene-4-pyridinyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;methane?

The InChIKey is JUMCWSRUSDGEMP-GCXLNQGISA-N. The full InChI is InChI=1S/C24H32N5O.C24H33N5O.C23H32N6O.C22H30N6O2.CH4/c1-28-10-4-5-17(15-28)13-25-23-12-21(11-19-6-2-3-7-20(19)16-30)27-24-22(18-8-9-18)14-26-29(23)24;1-4-19-15-26-29-23(25-14-18-9-10-28(3)17(2)11-18)13-22(27-24(19)29)12-20-7-5-6-8-21(20)16-30;1-4-19-16-25-29-21(24-15-18-8-11-27(3)17(2)13-18)14-22(26-23(19)29)28-10-6-5-7-20(28)9-12-30;1-3-17-14-24-28-19(23-13-16-7-8-21(30)26(2)15-16)12-20(25-22(17)28)27-10-5-4-6-18(27)9-11-29;/h4-5,10,12,14-15,18-20,25,30H,2-3,6-9,11,13,16H2,1H3;9-11,13,15,20-21,25,30H,2,4-8,12,14,16H2,1,3H3;8,11,13-14,16,20,24,30H,2,4-7,9-10,12,15H2,1,3H3;7-8,12,14-15,18,23,29H,3-6,9-11,13H2,1-2H3;1H4/q+1;;;;/t19-,20+;20-,21+;20-;18-;/m1100./s1.

What are the key properties of [(1R,2R)-2-[[3-cyclopropyl-7-[(1-methylpyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexyl]methanol;5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1-methylpyridin-2-one;[(1R,2R)-2-[[3-ethyl-7-[(1-methyl-2-methylidene-4-pyridinyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexyl]methanol;2-[(2S)-1-[3-ethyl-7-[(1-methyl-2-methylidene-4-pyridinyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;methane?

[(1R,2R)-2-[[3-cyclopropyl-7-[(1-methylpyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexyl]methanol;5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1-methylpyridin-2-one;[(1R,2R)-2-[[3-ethyl-7-[(1-methyl-2-methylidene-4-pyridinyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexyl]methanol;2-[(2S)-1-[3-ethyl-7-[(1-methyl-2-methylidene-4-pyridinyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;methane has a molecular weight of 1649.23 g/mol, XLogP of 13.65, 28 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R)-2-[[3-cyclopropyl-7-[(1-methylpyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexyl]methanol;5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-1-methylpyridin-2-one;[(1R,2R)-2-[[3-ethyl-7-[(1-methyl-2-methylidene-4-pyridinyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexyl]methanol;2-[(2S)-1-[3-ethyl-7-[(1-methyl-2-methylidene-4-pyridinyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;methane is sourced from PubChem (CID 159027695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).