N-[2-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide

C46H56N10O11 — CID 155599210

IUPACN-[2-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
SMILESCCCn1cc(-c2nc(Nc3ccc(C(=O)NCCOCCOCCOCCOCCOCCOCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)nc3[nH]ccc23)cn1
InChIInChI=1S/C46H56N10O11/c1-2-16-55-30-32(29-50-55)40-35-12-13-48-41(35)54-46(53-40)51-33-8-6-31(7-9-33)42(58)49-15-18-63-20-22-65-24-26-67-28-27-66-25-23-64-21-19-62-17-14-47-36-5-3-4-34-39(36)45(61)56(44(34)60)37-10-11-38(57)52-43(37)59/h3-9,12-13,29-30,37,47H,2,10-11,14-28H2,1H3,(H,49,58)(H,52,57,59)(H2,48,51,53,54)
InChIKeyDHNZVZVXOQVZJE-UHFFFAOYSA-N
MW925.01 g/mol
LogP3.32
Rot. Bonds29

About N-[2-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide

N-[2-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide (PubChem CID 155599210) has the molecular formula C46H56N10O11 and a molecular weight of 925.01 g/mol. Its IUPAC name is N-[2-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-[2-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
PubChem CID155599210
Molecular FormulaC46H56N10O11
Molecular Weight925.01 g/mol
Exact Mass924.41
IUPAC NameN-[2-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
SMILESCCCn1cc(-c2nc(Nc3ccc(C(=O)NCCOCCOCCOCCOCCOCCOCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)nc3[nH]ccc23)cn1
InChIInChI=1S/C46H56N10O11/c1-2-16-55-30-32(29-50-55)40-35-12-13-48-41(35)54-46(53-40)51-33-8-6-31(7-9-33)42(58)49-15-18-63-20-22-65-24-26-67-28-27-66-25-23-64-21-19-62-17-14-47-36-5-3-4-34-39(36)45(61)56(44(34)60)37-10-11-38(57)52-43(37)59/h3-9,12-13,29-30,37,47H,2,10-11,14-28H2,1H3,(H,49,58)(H,52,57,59)(H2,48,51,53,54)
InChIKeyDHNZVZVXOQVZJE-UHFFFAOYSA-N
XLogP3.32
TPSA251.48 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds29
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500925.01
LogP ≤ 53.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze N-[2-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?
The IUPAC name of N-[2-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide (CID 155599210) is N-[2-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for N-[2-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for N-[2-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide is CCCn1cc(-c2nc(Nc3ccc(C(=O)NCCOCCOCCOCCOCCOCCOCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)nc3[nH]ccc23)cn1.
What is the InChIKey of N-[2-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?
The InChIKey is DHNZVZVXOQVZJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H56N10O11/c1-2-16-55-30-32(29-50-55)40-35-12-13-48-41(35)54-46(53-40)51-33-8-6-31(7-9-33)42(58)49-15-18-63-20-22-65-24-26-67-28-27-66-25-23-64-21-19-62-17-14-47-36-5-3-4-34-39(36)45(61)56(44(34)60)37-10-11-38(57)52-43(37)59/h3-9,12-13,29-30,37,47H,2,10-11,14-28H2,1H3,(H,49,58)(H,52,57,59)(H2,48,51,53,54).
What are the key properties of N-[2-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?
N-[2-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide has a molecular weight of 925.01 g/mol, XLogP of 3.32, 29 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 155599210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).