2-[2-[2-[2-[4-[[4-[4-[(2-chlorophenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetic acid

C32H39ClN6O5 — CID 135157142

About 2-[2-[2-[2-[4-[[4-[4-[(2-chlorophenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetic acid

2-[2-[2-[2-[4-[[4-[4-[(2-chlorophenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetic acid (PubChem CID 135157142) has the molecular formula C32H39ClN6O5 and a molecular weight of 623.15 g/mol. Its IUPAC name is 2-[2-[2-[2-[4-[[4-[4-[(2-chlorophenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[4-[[4-[4-[(2-chlorophenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetic acid
• PubChem CID: 135157142
• Molecular Formula: C32H39ClN6O5
• Molecular Weight: 623.15 g/mol
• Exact Mass: 622.27
• IUPAC Name: 2-[2-[2-[2-[4-[[4-[4-[(2-chlorophenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetic acid
• SMILES: O=C(O)COCCOCCOCCN1CCN(Cc2ccc(-c3cc4c(NCc5ccccc5Cl)ncnc4[nH]3)cc2)CC1
• InChI: InChI=1S/C32H39ClN6O5/c33-28-4-2-1-3-26(28)20-34-31-27-19-29(37-32(27)36-23-35-31)25-7-5-24(6-8-25)21-39-11-9-38(10-12-39)13-14-42-15-16-43-17-18-44-22-30(40)41/h1-8,19,23H,9-18,20-22H2,(H,40,41)(H2,34,35,36,37)
• InChIKey: CAOVMOUXIWEDGG-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 125.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.15
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[4-[[4-[4-[(2-chlorophenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetic acid?

The IUPAC name of 2-[2-[2-[2-[4-[[4-[4-[(2-chlorophenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetic acid (CID 135157142) is 2-[2-[2-[2-[4-[[4-[4-[(2-chlorophenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetic acid.

What is the SMILES notation for 2-[2-[2-[2-[4-[[4-[4-[(2-chlorophenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetic acid?

The canonical SMILES for 2-[2-[2-[2-[4-[[4-[4-[(2-chlorophenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetic acid is O=C(O)COCCOCCOCCN1CCN(Cc2ccc(-c3cc4c(NCc5ccccc5Cl)ncnc4[nH]3)cc2)CC1.

What is the InChIKey of 2-[2-[2-[2-[4-[[4-[4-[(2-chlorophenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetic acid?

The InChIKey is CAOVMOUXIWEDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39ClN6O5/c33-28-4-2-1-3-26(28)20-34-31-27-19-29(37-32(27)36-23-35-31)25-7-5-24(6-8-25)21-39-11-9-38(10-12-39)13-14-42-15-16-43-17-18-44-22-30(40)41/h1-8,19,23H,9-18,20-22H2,(H,40,41)(H2,34,35,36,37).

What are the key properties of 2-[2-[2-[2-[4-[[4-[4-[(2-chlorophenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetic acid?

2-[2-[2-[2-[4-[[4-[4-[(2-chlorophenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetic acid has a molecular weight of 623.15 g/mol, XLogP of 4.14, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[4-[[4-[4-[(2-chlorophenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetic acid is sourced from PubChem (CID 135157142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).