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

C38H36ClN7O7 — CID 156905950

IUPAC4-[2-[2-[2-[4-[4-[(2-chlorophenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]ethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(NCCOCCOCCOc4ccc(-c5cc6c(NCc7ccccc7Cl)ncnc6[nH]5)cc4)c3C2=O)C(=O)N1
InChIInChI=1S/C38H36ClN7O7/c39-28-6-2-1-4-24(28)21-41-34-27-20-30(44-35(27)43-22-42-34)23-8-10-25(11-9-23)53-19-18-52-17-16-51-15-14-40-29-7-3-5-26-33(29)38(50)46(37(26)49)31-12-13-32(47)45-36(31)48/h1-11,20,22,31,40H,12-19,21H2,(H,45,47,48)(H2,41,42,43,44)
InChIKeyJSHIEDAWOCHDFN-UHFFFAOYSA-N
MW738.20 g/mol
LogP4.82
Rot. Bonds16

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

4-[2-[2-[2-[4-[4-[(2-chlorophenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]ethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 156905950) has the molecular formula C38H36ClN7O7 and a molecular weight of 738.20 g/mol. Its IUPAC name is 4-[2-[2-[2-[4-[4-[(2-chlorophenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]ethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-[2-[2-[2-[4-[4-[(2-chlorophenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]ethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID156905950
Molecular FormulaC38H36ClN7O7
Molecular Weight738.20 g/mol
Exact Mass737.24
IUPAC Name4-[2-[2-[2-[4-[4-[(2-chlorophenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]ethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(NCCOCCOCCOc4ccc(-c5cc6c(NCc7ccccc7Cl)ncnc6[nH]5)cc4)c3C2=O)C(=O)N1
InChIInChI=1S/C38H36ClN7O7/c39-28-6-2-1-4-24(28)21-41-34-27-20-30(44-35(27)43-22-42-34)23-8-10-25(11-9-23)53-19-18-52-17-16-51-15-14-40-29-7-3-5-26-33(29)38(50)46(37(26)49)31-12-13-32(47)45-36(31)48/h1-11,20,22,31,40H,12-19,21H2,(H,45,47,48)(H2,41,42,43,44)
InChIKeyJSHIEDAWOCHDFN-UHFFFAOYSA-N
XLogP4.82
TPSA176.87 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.20
LogP ≤ 54.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 4-[2-[2-[2-[4-[4-[(2-chlorophenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]ethoxy]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-[2-[4-[4-[(2-chlorophenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]ethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 4-[2-[2-[2-[4-[4-[(2-chlorophenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]ethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 156905950) is 4-[2-[2-[2-[4-[4-[(2-chlorophenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]ethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 4-[2-[2-[2-[4-[4-[(2-chlorophenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]ethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 4-[2-[2-[2-[4-[4-[(2-chlorophenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]ethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is O=C1CCC(N2C(=O)c3cccc(NCCOCCOCCOc4ccc(-c5cc6c(NCc7ccccc7Cl)ncnc6[nH]5)cc4)c3C2=O)C(=O)N1.
What is the InChIKey of 4-[2-[2-[2-[4-[4-[(2-chlorophenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]ethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is JSHIEDAWOCHDFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36ClN7O7/c39-28-6-2-1-4-24(28)21-41-34-27-20-30(44-35(27)43-22-42-34)23-8-10-25(11-9-23)53-19-18-52-17-16-51-15-14-40-29-7-3-5-26-33(29)38(50)46(37(26)49)31-12-13-32(47)45-36(31)48/h1-11,20,22,31,40H,12-19,21H2,(H,45,47,48)(H2,41,42,43,44).
What are the key properties of 4-[2-[2-[2-[4-[4-[(2-chlorophenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]ethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
4-[2-[2-[2-[4-[4-[(2-chlorophenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]ethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 738.20 g/mol, XLogP of 4.82, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[2-[4-[4-[(2-chlorophenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]ethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 156905950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).