(3S)-3-[6-[2-[2-[2-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethylamino]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione

C48H57F3N10O5 — CID 162614531

About (3S)-3-[6-[2-[2-[2-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethylamino]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione

(3S)-3-[6-[2-[2-[2-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethylamino]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione (PubChem CID 162614531) has the molecular formula C48H57F3N10O5 and a molecular weight of 911.04 g/mol. Its IUPAC name is (3S)-3-[6-[2-[2-[2-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethylamino]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3S)-3-[6-[2-[2-[2-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethylamino]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione
• PubChem CID: 162614531
• Molecular Formula: C48H57F3N10O5
• Molecular Weight: 911.04 g/mol
• Exact Mass: 910.45
• IUPAC Name: (3S)-3-[6-[2-[2-[2-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethylamino]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione
• SMILES: O=C1CC[C@H](n2c3ccc(NCCOCCOCCN4CCN(Cc5ccc(-c6cn(C7CCC(O)CC7)c7nc(NCCC(F)(F)F)ncc67)cc5)CC4)cc3c3cccnc32)C(=O)N1
• InChI: InChI=1S/C48H57F3N10O5/c49-48(50,51)15-17-54-47-55-29-39-40(31-60(45(39)57-47)35-8-10-36(62)11-9-35)33-5-3-32(4-6-33)30-59-21-19-58(20-22-59)23-25-66-27-26-65-24-18-52-34-7-12-41-38(28-34)37-2-1-16-53-44(37)61(41)42-13-14-43(63)56-46(42)64/h1-7,12,16,28-29,31,35-36,42,52,62H,8-11,13-15,17-27,30H2,(H,54,55,57)(H,56,63,64)/t35?,36?,42-/m0/s1
• InChIKey: SYKNYQLHAOJXBN-WEEXTWICSA-N
• XLogP: 6.68
• TPSA: 163.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	911.04
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[6-[2-[2-[2-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethylamino]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione?

The IUPAC name of (3S)-3-[6-[2-[2-[2-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethylamino]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione (CID 162614531) is (3S)-3-[6-[2-[2-[2-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethylamino]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione.

What is the SMILES notation for (3S)-3-[6-[2-[2-[2-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethylamino]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione?

The canonical SMILES for (3S)-3-[6-[2-[2-[2-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethylamino]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione is O=C1CC[C@H](n2c3ccc(NCCOCCOCCN4CCN(Cc5ccc(-c6cn(C7CCC(O)CC7)c7nc(NCCC(F)(F)F)ncc67)cc5)CC4)cc3c3cccnc32)C(=O)N1.

What is the InChIKey of (3S)-3-[6-[2-[2-[2-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethylamino]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione?

The InChIKey is SYKNYQLHAOJXBN-WEEXTWICSA-N. The full InChI is InChI=1S/C48H57F3N10O5/c49-48(50,51)15-17-54-47-55-29-39-40(31-60(45(39)57-47)35-8-10-36(62)11-9-35)33-5-3-32(4-6-33)30-59-21-19-58(20-22-59)23-25-66-27-26-65-24-18-52-34-7-12-41-38(28-34)37-2-1-16-53-44(37)61(41)42-13-14-43(63)56-46(42)64/h1-7,12,16,28-29,31,35-36,42,52,62H,8-11,13-15,17-27,30H2,(H,54,55,57)(H,56,63,64)/t35?,36?,42-/m0/s1.

What are the key properties of (3S)-3-[6-[2-[2-[2-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethylamino]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione?

(3S)-3-[6-[2-[2-[2-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethylamino]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione has a molecular weight of 911.04 g/mol, XLogP of 6.68, 18 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[6-[2-[2-[2-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethylamino]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione is sourced from PubChem (CID 162614531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).