lithium;4-[2-[[1-(4-cyanocyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;methane;methyl 4-[2-[[1-(4-cyanocyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;4-methylcyclohexane-1-carbonitrile;methyl 4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoate;2,2,2-trifluoroethanamine;hydroxide;hydrate

C74H93F3LiN19O8 — CID 167623329

About lithium;4-[2-[[1-(4-cyanocyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;methane;methyl 4-[2-[[1-(4-cyanocyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;4-methylcyclohexane-1-carbonitrile;methyl 4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoate;2,2,2-trifluoroethanamine;hydroxide;hydrate

lithium;4-[2-[[1-(4-cyanocyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;methane;methyl 4-[2-[[1-(4-cyanocyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;4-methylcyclohexane-1-carbonitrile;methyl 4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoate;2,2,2-trifluoroethanamine;hydroxide;hydrate (PubChem CID 167623329) has the molecular formula C74H93F3LiN19O8 and a molecular weight of 1440.62 g/mol. Its IUPAC name is lithium;4-[2-[[1-(4-cyanocyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;methane;methyl 4-[2-[[1-(4-cyanocyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;4-methylcyclohexane-1-carbonitrile;methyl 4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoate;2,2,2-trifluoroethanamine;hydroxide;hydrate.

Molecular Properties

• Compound Name: lithium;4-[2-[[1-(4-cyanocyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;methane;methyl 4-[2-[[1-(4-cyanocyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;4-methylcyclohexane-1-carbonitrile;methyl 4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoate;2,2,2-trifluoroethanamine;hydroxide;hydrate
• PubChem CID: 167623329
• Molecular Formula: C74H93F3LiN19O8
• Molecular Weight: 1440.62 g/mol
• Exact Mass: 1439.76
• IUPAC Name: lithium;4-[2-[[1-(4-cyanocyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;methane;methyl 4-[2-[[1-(4-cyanocyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;4-methylcyclohexane-1-carbonitrile;methyl 4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoate;2,2,2-trifluoroethanamine;hydroxide;hydrate
• SMILES: C.C.C.CC1CCC(C#N)CC1.COC(=O)c1ccc(-c2nc(Nc3cn[nH]c3)ncc2C)cc1.COC(=O)c1ccc(-c2nc(Nc3cnn(C4CCC(C#N)CC4)c3)ncc2C)cc1.Cc1cnc(Nc2cnn(C3CCC(C#N)CC3)c2)nc1-c1ccc(C(=O)O)cc1.NCC(F)(F)F.O.[Li+].[OH-]
• InChI: InChI=1S/C23H24N6O2.C22H22N6O2.C16H15N5O2.C8H13N.C2H4F3N.3CH4.Li.2H2O/c1-15-12-25-23(28-21(15)17-5-7-18(8-6-17)22(30)31-2)27-19-13-26-29(14-19)20-9-3-16(11-24)4-10-20;1-14-11-24-22(27-20(14)16-4-6-17(7-5-16)21(29)30)26-18-12-25-28(13-18)19-8-2-15(10-23)3-9-19;1-10-7-17-16(20-13-8-18-19-9-13)21-14(10)11-3-5-12(6-4-11)15(22)23-2;1-7-2-4-8(6-9)5-3-7;3-2(4,5)1-6;;;;;;/h5-8,12-14,16,20H,3-4,9-10H2,1-2H3,(H,25,27,28);4-7,11-13,15,19H,2-3,8-9H2,1H3,(H,29,30)(H,24,26,27);3-9H,1-2H3,(H,18,19)(H,17,20,21);7-8H,2-5H2,1H3;1,6H2;3*1H4;;2*1H2/q;;;;;;;;+1;;/p-1
• InChIKey: YYJMYDNZPWFPDH-UHFFFAOYSA-M
• XLogP: 12.24
• TPSA: 426.54 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 14
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1440.62
LogP ≤ 5	12.24
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of lithium;4-[2-[[1-(4-cyanocyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;methane;methyl 4-[2-[[1-(4-cyanocyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;4-methylcyclohexane-1-carbonitrile;methyl 4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoate;2,2,2-trifluoroethanamine;hydroxide;hydrate?

The IUPAC name of lithium;4-[2-[[1-(4-cyanocyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;methane;methyl 4-[2-[[1-(4-cyanocyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;4-methylcyclohexane-1-carbonitrile;methyl 4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoate;2,2,2-trifluoroethanamine;hydroxide;hydrate (CID 167623329) is lithium;4-[2-[[1-(4-cyanocyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;methane;methyl 4-[2-[[1-(4-cyanocyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;4-methylcyclohexane-1-carbonitrile;methyl 4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoate;2,2,2-trifluoroethanamine;hydroxide;hydrate.

What is the SMILES notation for lithium;4-[2-[[1-(4-cyanocyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;methane;methyl 4-[2-[[1-(4-cyanocyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;4-methylcyclohexane-1-carbonitrile;methyl 4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoate;2,2,2-trifluoroethanamine;hydroxide;hydrate?

The canonical SMILES for lithium;4-[2-[[1-(4-cyanocyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;methane;methyl 4-[2-[[1-(4-cyanocyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;4-methylcyclohexane-1-carbonitrile;methyl 4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoate;2,2,2-trifluoroethanamine;hydroxide;hydrate is C.C.C.CC1CCC(C#N)CC1.COC(=O)c1ccc(-c2nc(Nc3cn[nH]c3)ncc2C)cc1.COC(=O)c1ccc(-c2nc(Nc3cnn(C4CCC(C#N)CC4)c3)ncc2C)cc1.Cc1cnc(Nc2cnn(C3CCC(C#N)CC3)c2)nc1-c1ccc(C(=O)O)cc1.NCC(F)(F)F.O.[Li+].[OH-].

What is the InChIKey of lithium;4-[2-[[1-(4-cyanocyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;methane;methyl 4-[2-[[1-(4-cyanocyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;4-methylcyclohexane-1-carbonitrile;methyl 4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoate;2,2,2-trifluoroethanamine;hydroxide;hydrate?

The InChIKey is YYJMYDNZPWFPDH-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H24N6O2.C22H22N6O2.C16H15N5O2.C8H13N.C2H4F3N.3CH4.Li.2H2O/c1-15-12-25-23(28-21(15)17-5-7-18(8-6-17)22(30)31-2)27-19-13-26-29(14-19)20-9-3-16(11-24)4-10-20;1-14-11-24-22(27-20(14)16-4-6-17(7-5-16)21(29)30)26-18-12-25-28(13-18)19-8-2-15(10-23)3-9-19;1-10-7-17-16(20-13-8-18-19-9-13)21-14(10)11-3-5-12(6-4-11)15(22)23-2;1-7-2-4-8(6-9)5-3-7;3-2(4,5)1-6;;;;;;/h5-8,12-14,16,20H,3-4,9-10H2,1-2H3,(H,25,27,28);4-7,11-13,15,19H,2-3,8-9H2,1H3,(H,29,30)(H,24,26,27);3-9H,1-2H3,(H,18,19)(H,17,20,21);7-8H,2-5H2,1H3;1,6H2;3*1H4;;2*1H2/q;;;;;;;;+1;;/p-1.

What are the key properties of lithium;4-[2-[[1-(4-cyanocyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;methane;methyl 4-[2-[[1-(4-cyanocyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;4-methylcyclohexane-1-carbonitrile;methyl 4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoate;2,2,2-trifluoroethanamine;hydroxide;hydrate?

lithium;4-[2-[[1-(4-cyanocyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;methane;methyl 4-[2-[[1-(4-cyanocyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;4-methylcyclohexane-1-carbonitrile;methyl 4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoate;2,2,2-trifluoroethanamine;hydroxide;hydrate has a molecular weight of 1440.62 g/mol, XLogP of 12.24, 14 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;4-[2-[[1-(4-cyanocyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;methane;methyl 4-[2-[[1-(4-cyanocyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;4-methylcyclohexane-1-carbonitrile;methyl 4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoate;2,2,2-trifluoroethanamine;hydroxide;hydrate is sourced from PubChem (CID 167623329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).