dicesium;1-(aminomethyl)cyclopropane-1-carbonitrile;ethanol;ethyl 4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoate;hydride;N-[(1-isocyanocyclopropyl)methyl]-4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide;methane;4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoic acid;oxan-4-yl methanesulfonate;oxido formate

C92H110Cs2N24O17S — CID 167562457

About dicesium;1-(aminomethyl)cyclopropane-1-carbonitrile;ethanol;ethyl 4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoate;hydride;N-[(1-isocyanocyclopropyl)methyl]-4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide;methane;4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoic acid;oxan-4-yl methanesulfonate;oxido formate

dicesium;1-(aminomethyl)cyclopropane-1-carbonitrile;ethanol;ethyl 4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoate;hydride;N-[(1-isocyanocyclopropyl)methyl]-4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide;methane;4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoic acid;oxan-4-yl methanesulfonate;oxido formate (PubChem CID 167562457) has the molecular formula C92H110Cs2N24O17S and a molecular weight of 2121.92 g/mol. Its IUPAC name is dicesium;1-(aminomethyl)cyclopropane-1-carbonitrile;ethanol;ethyl 4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoate;hydride;N-[(1-isocyanocyclopropyl)methyl]-4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide;methane;4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoic acid;oxan-4-yl methanesulfonate;oxido formate.

Molecular Properties

• Compound Name: dicesium;1-(aminomethyl)cyclopropane-1-carbonitrile;ethanol;ethyl 4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoate;hydride;N-[(1-isocyanocyclopropyl)methyl]-4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide;methane;4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoic acid;oxan-4-yl methanesulfonate;oxido formate
• PubChem CID: 167562457
• Molecular Formula: C92H110Cs2N24O17S
• Molecular Weight: 2121.92 g/mol
• Exact Mass: 2120.63
• IUPAC Name: dicesium;1-(aminomethyl)cyclopropane-1-carbonitrile;ethanol;ethyl 4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoate;hydride;N-[(1-isocyanocyclopropyl)methyl]-4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide;methane;4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoic acid;oxan-4-yl methanesulfonate;oxido formate
• SMILES: C.CCO.CCOC(=O)c1ccc(-c2nc(Nc3cn[nH]c3)ncc2C)cc1.CS(=O)(=O)OC1CCOCC1.Cc1cnc(Nc2cn[nH]c2)nc1-c1ccc(C(=O)O)cc1.Cc1cnc(Nc2cnn(C3CCOCC3)c2)nc1-c1ccc(C(=O)O)cc1.N#CC1(CN)CC1.O=CO[O-].[C-]#[N+]C1(CNC(=O)c2ccc(-c3nc(Nc4cnn(C5CCOCC5)c4)ncc3C)cc2)CC1.[Cs+].[Cs+].[H-]
• InChI: InChI=1S/C25H27N7O2.C20H21N5O3.C17H17N5O2.C15H13N5O2.C6H12O4S.C5H8N2.C2H6O.CH2O3.CH4.2Cs.H/c1-17-13-27-24(30-20-14-29-32(15-20)21-7-11-34-12-8-21)31-22(17)18-3-5-19(6-4-18)23(33)28-16-25(26-2)9-10-25;1-13-10-21-20(24-18(13)14-2-4-15(5-3-14)19(26)27)23-16-11-22-25(12-16)17-6-8-28-9-7-17;1-3-24-16(23)13-6-4-12(5-7-13)15-11(2)8-18-17(22-15)21-14-9-19-20-10-14;1-9-6-16-15(19-12-7-17-18-8-12)20-13(9)10-2-4-11(5-3-10)14(21)22;1-11(7,8)10-6-2-4-9-5-3-6;6-3-5(4-7)1-2-5;1-2-3;2-1-4-3;;;;/h3-6,13-15,21H,7-12,16H2,1H3,(H,28,33)(H,27,30,31);2-5,10-12,17H,6-9H2,1H3,(H,26,27)(H,21,23,24);4-10H,3H2,1-2H3,(H,19,20)(H,18,21,22);2-8H,1H3,(H,17,18)(H,21,22)(H,16,19,20);6H,2-5H2,1H3;1-3,6H2;3H,2H2,1H3;1,3H;1H4;;;/q;;;;;;;;;2*+1;-1/p-1
• InChIKey: JJOATULTRDAMBQ-UHFFFAOYSA-M
• XLogP: 6.66
• TPSA: 569.06 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 35
• Rotatable Bonds: 25
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2121.92
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dicesium;1-(aminomethyl)cyclopropane-1-carbonitrile;ethanol;ethyl 4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoate;hydride;N-[(1-isocyanocyclopropyl)methyl]-4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide;methane;4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoic acid;oxan-4-yl methanesulfonate;oxido formate?

The IUPAC name of dicesium;1-(aminomethyl)cyclopropane-1-carbonitrile;ethanol;ethyl 4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoate;hydride;N-[(1-isocyanocyclopropyl)methyl]-4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide;methane;4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoic acid;oxan-4-yl methanesulfonate;oxido formate (CID 167562457) is dicesium;1-(aminomethyl)cyclopropane-1-carbonitrile;ethanol;ethyl 4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoate;hydride;N-[(1-isocyanocyclopropyl)methyl]-4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide;methane;4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoic acid;oxan-4-yl methanesulfonate;oxido formate.

What is the SMILES notation for dicesium;1-(aminomethyl)cyclopropane-1-carbonitrile;ethanol;ethyl 4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoate;hydride;N-[(1-isocyanocyclopropyl)methyl]-4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide;methane;4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoic acid;oxan-4-yl methanesulfonate;oxido formate?

The canonical SMILES for dicesium;1-(aminomethyl)cyclopropane-1-carbonitrile;ethanol;ethyl 4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoate;hydride;N-[(1-isocyanocyclopropyl)methyl]-4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide;methane;4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoic acid;oxan-4-yl methanesulfonate;oxido formate is C.CCO.CCOC(=O)c1ccc(-c2nc(Nc3cn[nH]c3)ncc2C)cc1.CS(=O)(=O)OC1CCOCC1.Cc1cnc(Nc2cn[nH]c2)nc1-c1ccc(C(=O)O)cc1.Cc1cnc(Nc2cnn(C3CCOCC3)c2)nc1-c1ccc(C(=O)O)cc1.N#CC1(CN)CC1.O=CO[O-].[C-]#[N+]C1(CNC(=O)c2ccc(-c3nc(Nc4cnn(C5CCOCC5)c4)ncc3C)cc2)CC1.[Cs+].[Cs+].[H-].

What is the InChIKey of dicesium;1-(aminomethyl)cyclopropane-1-carbonitrile;ethanol;ethyl 4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoate;hydride;N-[(1-isocyanocyclopropyl)methyl]-4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide;methane;4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoic acid;oxan-4-yl methanesulfonate;oxido formate?

The InChIKey is JJOATULTRDAMBQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H27N7O2.C20H21N5O3.C17H17N5O2.C15H13N5O2.C6H12O4S.C5H8N2.C2H6O.CH2O3.CH4.2Cs.H/c1-17-13-27-24(30-20-14-29-32(15-20)21-7-11-34-12-8-21)31-22(17)18-3-5-19(6-4-18)23(33)28-16-25(26-2)9-10-25;1-13-10-21-20(24-18(13)14-2-4-15(5-3-14)19(26)27)23-16-11-22-25(12-16)17-6-8-28-9-7-17;1-3-24-16(23)13-6-4-12(5-7-13)15-11(2)8-18-17(22-15)21-14-9-19-20-10-14;1-9-6-16-15(19-12-7-17-18-8-12)20-13(9)10-2-4-11(5-3-10)14(21)22;1-11(7,8)10-6-2-4-9-5-3-6;6-3-5(4-7)1-2-5;1-2-3;2-1-4-3;;;;/h3-6,13-15,21H,7-12,16H2,1H3,(H,28,33)(H,27,30,31);2-5,10-12,17H,6-9H2,1H3,(H,26,27)(H,21,23,24);4-10H,3H2,1-2H3,(H,19,20)(H,18,21,22);2-8H,1H3,(H,17,18)(H,21,22)(H,16,19,20);6H,2-5H2,1H3;1-3,6H2;3H,2H2,1H3;1,3H;1H4;;;/q;;;;;;;;;2*+1;-1/p-1.

What are the key properties of dicesium;1-(aminomethyl)cyclopropane-1-carbonitrile;ethanol;ethyl 4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoate;hydride;N-[(1-isocyanocyclopropyl)methyl]-4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide;methane;4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoic acid;oxan-4-yl methanesulfonate;oxido formate?

dicesium;1-(aminomethyl)cyclopropane-1-carbonitrile;ethanol;ethyl 4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoate;hydride;N-[(1-isocyanocyclopropyl)methyl]-4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide;methane;4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoic acid;oxan-4-yl methanesulfonate;oxido formate has a molecular weight of 2121.92 g/mol, XLogP of 6.66, 25 rotatable bonds, 11 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for dicesium;1-(aminomethyl)cyclopropane-1-carbonitrile;ethanol;ethyl 4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoate;hydride;N-[(1-isocyanocyclopropyl)methyl]-4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide;methane;4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoic acid;oxan-4-yl methanesulfonate;oxido formate is sourced from PubChem (CID 167562457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).