4-[2-[2-[4-[4-[(2-chlorophenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C36H32ClN7O6 — CID 156905956

IUPAC4-[2-[2-[4-[4-[(2-chlorophenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(NCCOCCOc4ccc(-c5cc6c(NCc7ccccc7Cl)ncnc6[nH]5)cc4)c3C2=O)C(=O)N1
InChIInChI=1S/C36H32ClN7O6/c37-26-6-2-1-4-22(26)19-39-32-25-18-28(42-33(25)41-20-40-32)21-8-10-23(11-9-21)50-17-16-49-15-14-38-27-7-3-5-24-31(27)36(48)44(35(24)47)29-12-13-30(45)43-34(29)46/h1-11,18,20,29,38H,12-17,19H2,(H,43,45,46)(H2,39,40,41,42)
InChIKeyFHSYLKYJIFHIMI-UHFFFAOYSA-N
MW694.15 g/mol
LogP4.80
Rot. Bonds13

About 4-[2-[2-[4-[4-[(2-chlorophenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[2-[2-[4-[4-[(2-chlorophenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 156905956) has the molecular formula C36H32ClN7O6 and a molecular weight of 694.15 g/mol. Its IUPAC name is 4-[2-[2-[4-[4-[(2-chlorophenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-[2-[2-[4-[4-[(2-chlorophenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID156905956
Molecular FormulaC36H32ClN7O6
Molecular Weight694.15 g/mol
Exact Mass693.21
IUPAC Name4-[2-[2-[4-[4-[(2-chlorophenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(NCCOCCOc4ccc(-c5cc6c(NCc7ccccc7Cl)ncnc6[nH]5)cc4)c3C2=O)C(=O)N1
InChIInChI=1S/C36H32ClN7O6/c37-26-6-2-1-4-22(26)19-39-32-25-18-28(42-33(25)41-20-40-32)21-8-10-23(11-9-21)50-17-16-49-15-14-38-27-7-3-5-24-31(27)36(48)44(35(24)47)29-12-13-30(45)43-34(29)46/h1-11,18,20,29,38H,12-17,19H2,(H,43,45,46)(H2,39,40,41,42)
InChIKeyFHSYLKYJIFHIMI-UHFFFAOYSA-N
XLogP4.80
TPSA167.64 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500694.15
LogP ≤ 54.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[2-[2-[4-[4-[(2-chlorophenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[4-[4-[(2-chlorophenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 4-[2-[2-[4-[4-[(2-chlorophenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 156905956) is 4-[2-[2-[4-[4-[(2-chlorophenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 4-[2-[2-[4-[4-[(2-chlorophenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 4-[2-[2-[4-[4-[(2-chlorophenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is O=C1CCC(N2C(=O)c3cccc(NCCOCCOc4ccc(-c5cc6c(NCc7ccccc7Cl)ncnc6[nH]5)cc4)c3C2=O)C(=O)N1.
What is the InChIKey of 4-[2-[2-[4-[4-[(2-chlorophenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is FHSYLKYJIFHIMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32ClN7O6/c37-26-6-2-1-4-22(26)19-39-32-25-18-28(42-33(25)41-20-40-32)21-8-10-23(11-9-21)50-17-16-49-15-14-38-27-7-3-5-24-31(27)36(48)44(35(24)47)29-12-13-30(45)43-34(29)46/h1-11,18,20,29,38H,12-17,19H2,(H,43,45,46)(H2,39,40,41,42).
What are the key properties of 4-[2-[2-[4-[4-[(2-chlorophenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
4-[2-[2-[4-[4-[(2-chlorophenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 694.15 g/mol, XLogP of 4.80, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[4-[4-[(2-chlorophenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 156905956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).