lithium;6-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(propylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]hexanoic acid;methyl 6-bromohexanoate;methyl 6-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(propylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]hexanoate;4-[5-[4-(piperazin-1-ylmethyl)phenyl]-2-(propylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;hydroxide;hydrochloride

C98H145BrClLiN18O10 — CID 167696522

About lithium;6-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(propylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]hexanoic acid;methyl 6-bromohexanoate;methyl 6-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(propylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]hexanoate;4-[5-[4-(piperazin-1-ylmethyl)phenyl]-2-(propylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;hydroxide;hydrochloride

lithium;6-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(propylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]hexanoic acid;methyl 6-bromohexanoate;methyl 6-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(propylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]hexanoate;4-[5-[4-(piperazin-1-ylmethyl)phenyl]-2-(propylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;hydroxide;hydrochloride (PubChem CID 167696522) has the molecular formula C98H145BrClLiN18O10 and a molecular weight of 1857.65 g/mol. Its IUPAC name is lithium;6-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(propylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]hexanoic acid;methyl 6-bromohexanoate;methyl 6-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(propylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]hexanoate;4-[5-[4-(piperazin-1-ylmethyl)phenyl]-2-(propylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;hydroxide;hydrochloride.

Molecular Properties

• Compound Name: lithium;6-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(propylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]hexanoic acid;methyl 6-bromohexanoate;methyl 6-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(propylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]hexanoate;4-[5-[4-(piperazin-1-ylmethyl)phenyl]-2-(propylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;hydroxide;hydrochloride
• PubChem CID: 167696522
• Molecular Formula: C98H145BrClLiN18O10
• Molecular Weight: 1857.65 g/mol
• Exact Mass: 1855.04
• IUPAC Name: lithium;6-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(propylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]hexanoic acid;methyl 6-bromohexanoate;methyl 6-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(propylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]hexanoate;4-[5-[4-(piperazin-1-ylmethyl)phenyl]-2-(propylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;hydroxide;hydrochloride
• SMILES: CCCNc1ncc2c(-c3ccc(CN4CCN(CCCCCC(=O)O)CC4)cc3)cn(C3CCC(O)CC3)c2n1.CCCNc1ncc2c(-c3ccc(CN4CCN(CCCCCC(=O)OC)CC4)cc3)cn(C3CCC(O)CC3)c2n1.CCCNc1ncc2c(-c3ccc(CN4CCNCC4)cc3)cn(C3CCC(O)CC3)c2n1.COC(=O)CCCCCBr.Cl.[Li+].[OH-]
• InChI: InChI=1S/C33H48N6O3.C32H46N6O3.C26H36N6O.C7H13BrO2.ClH.Li.H2O/c1-3-16-34-33-35-22-29-30(24-39(32(29)36-33)27-12-14-28(40)15-13-27)26-10-8-25(9-11-26)23-38-20-18-37(19-21-38)17-6-4-5-7-31(41)42-2;1-2-15-33-32-34-21-28-29(23-38(31(28)35-32)26-11-13-27(39)14-12-26)25-9-7-24(8-10-25)22-37-19-17-36(18-20-37)16-5-3-4-6-30(40)41;1-2-11-28-26-29-16-23-24(18-32(25(23)30-26)21-7-9-22(33)10-8-21)20-5-3-19(4-6-20)17-31-14-12-27-13-15-31;1-10-7(9)5-3-2-4-6-8;;;/h8-11,22,24,27-28,40H,3-7,12-21,23H2,1-2H3,(H,34,35,36);7-10,21,23,26-27,39H,2-6,11-20,22H2,1H3,(H,40,41)(H,33,34,35);3-6,16,18,21-22,27,33H,2,7-15,17H2,1H3,(H,28,29,30);2-6H2,1H3;1H;;1H2/q;;;;;+1;/p-1
• InChIKey: RUWHJCHQGYJSRV-UHFFFAOYSA-M
• XLogP: 13.57
• TPSA: 337.04 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 27
• Rotatable Bonds: 38
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1857.65
LogP ≤ 5	13.57
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of lithium;6-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(propylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]hexanoic acid;methyl 6-bromohexanoate;methyl 6-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(propylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]hexanoate;4-[5-[4-(piperazin-1-ylmethyl)phenyl]-2-(propylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;hydroxide;hydrochloride?

The IUPAC name of lithium;6-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(propylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]hexanoic acid;methyl 6-bromohexanoate;methyl 6-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(propylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]hexanoate;4-[5-[4-(piperazin-1-ylmethyl)phenyl]-2-(propylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;hydroxide;hydrochloride (CID 167696522) is lithium;6-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(propylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]hexanoic acid;methyl 6-bromohexanoate;methyl 6-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(propylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]hexanoate;4-[5-[4-(piperazin-1-ylmethyl)phenyl]-2-(propylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;hydroxide;hydrochloride.

What is the SMILES notation for lithium;6-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(propylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]hexanoic acid;methyl 6-bromohexanoate;methyl 6-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(propylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]hexanoate;4-[5-[4-(piperazin-1-ylmethyl)phenyl]-2-(propylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;hydroxide;hydrochloride?

The canonical SMILES for lithium;6-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(propylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]hexanoic acid;methyl 6-bromohexanoate;methyl 6-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(propylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]hexanoate;4-[5-[4-(piperazin-1-ylmethyl)phenyl]-2-(propylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;hydroxide;hydrochloride is CCCNc1ncc2c(-c3ccc(CN4CCN(CCCCCC(=O)O)CC4)cc3)cn(C3CCC(O)CC3)c2n1.CCCNc1ncc2c(-c3ccc(CN4CCN(CCCCCC(=O)OC)CC4)cc3)cn(C3CCC(O)CC3)c2n1.CCCNc1ncc2c(-c3ccc(CN4CCNCC4)cc3)cn(C3CCC(O)CC3)c2n1.COC(=O)CCCCCBr.Cl.[Li+].[OH-].

What is the InChIKey of lithium;6-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(propylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]hexanoic acid;methyl 6-bromohexanoate;methyl 6-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(propylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]hexanoate;4-[5-[4-(piperazin-1-ylmethyl)phenyl]-2-(propylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;hydroxide;hydrochloride?

The InChIKey is RUWHJCHQGYJSRV-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H48N6O3.C32H46N6O3.C26H36N6O.C7H13BrO2.ClH.Li.H2O/c1-3-16-34-33-35-22-29-30(24-39(32(29)36-33)27-12-14-28(40)15-13-27)26-10-8-25(9-11-26)23-38-20-18-37(19-21-38)17-6-4-5-7-31(41)42-2;1-2-15-33-32-34-21-28-29(23-38(31(28)35-32)26-11-13-27(39)14-12-26)25-9-7-24(8-10-25)22-37-19-17-36(18-20-37)16-5-3-4-6-30(40)41;1-2-11-28-26-29-16-23-24(18-32(25(23)30-26)21-7-9-22(33)10-8-21)20-5-3-19(4-6-20)17-31-14-12-27-13-15-31;1-10-7(9)5-3-2-4-6-8;;;/h8-11,22,24,27-28,40H,3-7,12-21,23H2,1-2H3,(H,34,35,36);7-10,21,23,26-27,39H,2-6,11-20,22H2,1H3,(H,40,41)(H,33,34,35);3-6,16,18,21-22,27,33H,2,7-15,17H2,1H3,(H,28,29,30);2-6H2,1H3;1H;;1H2/q;;;;;+1;/p-1.

What are the key properties of lithium;6-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(propylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]hexanoic acid;methyl 6-bromohexanoate;methyl 6-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(propylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]hexanoate;4-[5-[4-(piperazin-1-ylmethyl)phenyl]-2-(propylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;hydroxide;hydrochloride?

lithium;6-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(propylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]hexanoic acid;methyl 6-bromohexanoate;methyl 6-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(propylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]hexanoate;4-[5-[4-(piperazin-1-ylmethyl)phenyl]-2-(propylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;hydroxide;hydrochloride has a molecular weight of 1857.65 g/mol, XLogP of 13.57, 38 rotatable bonds, 8 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;6-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(propylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]hexanoic acid;methyl 6-bromohexanoate;methyl 6-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(propylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]hexanoate;4-[5-[4-(piperazin-1-ylmethyl)phenyl]-2-(propylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;hydroxide;hydrochloride is sourced from PubChem (CID 167696522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).