methyl 6-[2-[4-[[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]hexanoate

C34H44N6O3 — CID 69235539

About methyl 6-[2-[4-[[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]hexanoate

methyl 6-[2-[4-[[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]hexanoate (PubChem CID 69235539) has the molecular formula C34H44N6O3 and a molecular weight of 584.77 g/mol. Its IUPAC name is methyl 6-[2-[4-[[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]hexanoate.

Molecular Properties

• Compound Name: methyl 6-[2-[4-[[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]hexanoate
• PubChem CID: 69235539
• Molecular Formula: C34H44N6O3
• Molecular Weight: 584.77 g/mol
• Exact Mass: 584.35
• IUPAC Name: methyl 6-[2-[4-[[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]hexanoate
• SMILES: COC(=O)CCCCCOCCN1CCN(Cc2ccc(-c3cc4c(N[C@H](C)c5ccccc5)ncnc4[nH]3)cc2)CC1
• InChI: InChI=1S/C34H44N6O3/c1-26(28-9-5-3-6-10-28)37-33-30-23-31(38-34(30)36-25-35-33)29-14-12-27(13-15-29)24-40-18-16-39(17-19-40)20-22-43-21-8-4-7-11-32(41)42-2/h3,5-6,9-10,12-15,23,25-26H,4,7-8,11,16-22,24H2,1-2H3,(H2,35,36,37,38)/t26-/m1/s1
• InChIKey: KLPKJDGXCUBJLC-AREMUKBSSA-N
• XLogP: 5.67
• TPSA: 95.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.77
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 6-[2-[4-[[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]hexanoate?

The IUPAC name of methyl 6-[2-[4-[[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]hexanoate (CID 69235539) is methyl 6-[2-[4-[[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]hexanoate.

What is the SMILES notation for methyl 6-[2-[4-[[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]hexanoate?

The canonical SMILES for methyl 6-[2-[4-[[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]hexanoate is COC(=O)CCCCCOCCN1CCN(Cc2ccc(-c3cc4c(N[C@H](C)c5ccccc5)ncnc4[nH]3)cc2)CC1.

What is the InChIKey of methyl 6-[2-[4-[[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]hexanoate?

The InChIKey is KLPKJDGXCUBJLC-AREMUKBSSA-N. The full InChI is InChI=1S/C34H44N6O3/c1-26(28-9-5-3-6-10-28)37-33-30-23-31(38-34(30)36-25-35-33)29-14-12-27(13-15-29)24-40-18-16-39(17-19-40)20-22-43-21-8-4-7-11-32(41)42-2/h3,5-6,9-10,12-15,23,25-26H,4,7-8,11,16-22,24H2,1-2H3,(H2,35,36,37,38)/t26-/m1/s1.

What are the key properties of methyl 6-[2-[4-[[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]hexanoate?

methyl 6-[2-[4-[[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]hexanoate has a molecular weight of 584.77 g/mol, XLogP of 5.67, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[2-[4-[[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]hexanoate is sourced from PubChem (CID 69235539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).