tert-butyl 2-[2-[2-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(propylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]acetate;tert-butyl 2-[2-(2-hydroxyethoxy)ethoxy]acetate;tert-butyl 2-[2-(2-oxoethoxy)ethoxy]acetate;2-[2-[2-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(propylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]acetic acid;4-[5-[4-(piperazin-1-ylmethyl)phenyl]-2-(propylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;hydrochloride

C114H175ClN18O21 — CID 167610748

About tert-butyl 2-[2-[2-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(propylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]acetate;tert-butyl 2-[2-(2-hydroxyethoxy)ethoxy]acetate;tert-butyl 2-[2-(2-oxoethoxy)ethoxy]acetate;2-[2-[2-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(propylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]acetic acid;4-[5-[4-(piperazin-1-ylmethyl)phenyl]-2-(propylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;hydrochloride

tert-butyl 2-[2-[2-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(propylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]acetate;tert-butyl 2-[2-(2-hydroxyethoxy)ethoxy]acetate;tert-butyl 2-[2-(2-oxoethoxy)ethoxy]acetate;2-[2-[2-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(propylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]acetic acid;4-[5-[4-(piperazin-1-ylmethyl)phenyl]-2-(propylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;hydrochloride (PubChem CID 167610748) has the molecular formula C114H175ClN18O21 and a molecular weight of 2169.21 g/mol. Its IUPAC name is tert-butyl 2-[2-[2-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(propylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]acetate;tert-butyl 2-[2-(2-hydroxyethoxy)ethoxy]acetate;tert-butyl 2-[2-(2-oxoethoxy)ethoxy]acetate;2-[2-[2-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(propylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]acetic acid;4-[5-[4-(piperazin-1-ylmethyl)phenyl]-2-(propylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl 2-[2-[2-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(propylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]acetate;tert-butyl 2-[2-(2-hydroxyethoxy)ethoxy]acetate;tert-butyl 2-[2-(2-oxoethoxy)ethoxy]acetate;2-[2-[2-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(propylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]acetic acid;4-[5-[4-(piperazin-1-ylmethyl)phenyl]-2-(propylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;hydrochloride
• PubChem CID: 167610748
• Molecular Formula: C114H175ClN18O21
• Molecular Weight: 2169.21 g/mol
• Exact Mass: 2167.29
• IUPAC Name: tert-butyl 2-[2-[2-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(propylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]acetate;tert-butyl 2-[2-(2-hydroxyethoxy)ethoxy]acetate;tert-butyl 2-[2-(2-oxoethoxy)ethoxy]acetate;2-[2-[2-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(propylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]acetic acid;4-[5-[4-(piperazin-1-ylmethyl)phenyl]-2-(propylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;hydrochloride
• SMILES: CC(C)(C)OC(=O)COCCOCC=O.CC(C)(C)OC(=O)COCCOCCO.CCCNc1ncc2c(-c3ccc(CN4CCN(CCOCCOCC(=O)O)CC4)cc3)cn(C3CCC(O)CC3)c2n1.CCCNc1ncc2c(-c3ccc(CN4CCN(CCOCCOCC(=O)OC(C)(C)C)CC4)cc3)cn(C3CCC(O)CC3)c2n1.CCCNc1ncc2c(-c3ccc(CN4CCNCC4)cc3)cn(C3CCC(O)CC3)c2n1.Cl
• InChI: InChI=1S/C36H54N6O5.C32H46N6O5.C26H36N6O.C10H20O5.C10H18O5.ClH/c1-5-14-37-35-38-23-31-32(25-42(34(31)39-35)29-10-12-30(43)13-11-29)28-8-6-27(7-9-28)24-41-17-15-40(16-18-41)19-20-45-21-22-46-26-33(44)47-36(2,3)4;1-2-11-33-32-34-20-28-29(22-38(31(28)35-32)26-7-9-27(39)10-8-26)25-5-3-24(4-6-25)21-37-14-12-36(13-15-37)16-17-42-18-19-43-23-30(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;2*1-10(2,3)15-9(12)8-14-7-6-13-5-4-11;/h6-9,23,25,29-30,43H,5,10-22,24,26H2,1-4H3,(H,37,38,39);3-6,20,22,26-27,39H,2,7-19,21,23H2,1H3,(H,40,41)(H,33,34,35);3-6,16,18,21-22,27,33H,2,7-15,17H2,1H3,(H,28,29,30);11H,4-8H2,1-3H3;4H,5-8H2,1-3H3;1H
• InChIKey: HYAUQXUCERNGIU-UHFFFAOYSA-N
• XLogP: 13.66
• TPSA: 444.48 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 38
• Rotatable Bonds: 51
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2169.21
LogP ≤ 5	13.66
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[2-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(propylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]acetate;tert-butyl 2-[2-(2-hydroxyethoxy)ethoxy]acetate;tert-butyl 2-[2-(2-oxoethoxy)ethoxy]acetate;2-[2-[2-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(propylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]acetic acid;4-[5-[4-(piperazin-1-ylmethyl)phenyl]-2-(propylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;hydrochloride?

The IUPAC name of tert-butyl 2-[2-[2-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(propylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]acetate;tert-butyl 2-[2-(2-hydroxyethoxy)ethoxy]acetate;tert-butyl 2-[2-(2-oxoethoxy)ethoxy]acetate;2-[2-[2-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(propylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]acetic acid;4-[5-[4-(piperazin-1-ylmethyl)phenyl]-2-(propylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;hydrochloride (CID 167610748) is tert-butyl 2-[2-[2-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(propylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]acetate;tert-butyl 2-[2-(2-hydroxyethoxy)ethoxy]acetate;tert-butyl 2-[2-(2-oxoethoxy)ethoxy]acetate;2-[2-[2-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(propylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]acetic acid;4-[5-[4-(piperazin-1-ylmethyl)phenyl]-2-(propylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;hydrochloride.

What is the SMILES notation for tert-butyl 2-[2-[2-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(propylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]acetate;tert-butyl 2-[2-(2-hydroxyethoxy)ethoxy]acetate;tert-butyl 2-[2-(2-oxoethoxy)ethoxy]acetate;2-[2-[2-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(propylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]acetic acid;4-[5-[4-(piperazin-1-ylmethyl)phenyl]-2-(propylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;hydrochloride?

The canonical SMILES for tert-butyl 2-[2-[2-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(propylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]acetate;tert-butyl 2-[2-(2-hydroxyethoxy)ethoxy]acetate;tert-butyl 2-[2-(2-oxoethoxy)ethoxy]acetate;2-[2-[2-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(propylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]acetic acid;4-[5-[4-(piperazin-1-ylmethyl)phenyl]-2-(propylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;hydrochloride is CC(C)(C)OC(=O)COCCOCC=O.CC(C)(C)OC(=O)COCCOCCO.CCCNc1ncc2c(-c3ccc(CN4CCN(CCOCCOCC(=O)O)CC4)cc3)cn(C3CCC(O)CC3)c2n1.CCCNc1ncc2c(-c3ccc(CN4CCN(CCOCCOCC(=O)OC(C)(C)C)CC4)cc3)cn(C3CCC(O)CC3)c2n1.CCCNc1ncc2c(-c3ccc(CN4CCNCC4)cc3)cn(C3CCC(O)CC3)c2n1.Cl.

What is the InChIKey of tert-butyl 2-[2-[2-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(propylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]acetate;tert-butyl 2-[2-(2-hydroxyethoxy)ethoxy]acetate;tert-butyl 2-[2-(2-oxoethoxy)ethoxy]acetate;2-[2-[2-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(propylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]acetic acid;4-[5-[4-(piperazin-1-ylmethyl)phenyl]-2-(propylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;hydrochloride?

The InChIKey is HYAUQXUCERNGIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H54N6O5.C32H46N6O5.C26H36N6O.C10H20O5.C10H18O5.ClH/c1-5-14-37-35-38-23-31-32(25-42(34(31)39-35)29-10-12-30(43)13-11-29)28-8-6-27(7-9-28)24-41-17-15-40(16-18-41)19-20-45-21-22-46-26-33(44)47-36(2,3)4;1-2-11-33-32-34-20-28-29(22-38(31(28)35-32)26-7-9-27(39)10-8-26)25-5-3-24(4-6-25)21-37-14-12-36(13-15-37)16-17-42-18-19-43-23-30(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;2*1-10(2,3)15-9(12)8-14-7-6-13-5-4-11;/h6-9,23,25,29-30,43H,5,10-22,24,26H2,1-4H3,(H,37,38,39);3-6,20,22,26-27,39H,2,7-19,21,23H2,1H3,(H,40,41)(H,33,34,35);3-6,16,18,21-22,27,33H,2,7-15,17H2,1H3,(H,28,29,30);11H,4-8H2,1-3H3;4H,5-8H2,1-3H3;1H.

What are the key properties of tert-butyl 2-[2-[2-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(propylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]acetate;tert-butyl 2-[2-(2-hydroxyethoxy)ethoxy]acetate;tert-butyl 2-[2-(2-oxoethoxy)ethoxy]acetate;2-[2-[2-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(propylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]acetic acid;4-[5-[4-(piperazin-1-ylmethyl)phenyl]-2-(propylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;hydrochloride?

tert-butyl 2-[2-[2-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(propylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]acetate;tert-butyl 2-[2-(2-hydroxyethoxy)ethoxy]acetate;tert-butyl 2-[2-(2-oxoethoxy)ethoxy]acetate;2-[2-[2-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(propylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]acetic acid;4-[5-[4-(piperazin-1-ylmethyl)phenyl]-2-(propylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;hydrochloride has a molecular weight of 2169.21 g/mol, XLogP of 13.66, 51 rotatable bonds, 9 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[2-[2-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(propylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]acetate;tert-butyl 2-[2-(2-hydroxyethoxy)ethoxy]acetate;tert-butyl 2-[2-(2-oxoethoxy)ethoxy]acetate;2-[2-[2-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(propylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]acetic acid;4-[5-[4-(piperazin-1-ylmethyl)phenyl]-2-(propylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;hydrochloride is sourced from PubChem (CID 167610748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).