2-[4-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]butoxy]butoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]acetamide

C45H49N9O8 — CID 139465966

IUPAC2-[4-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]butoxy]butoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]acetamide
SMILESNc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCN(CCCCOCCCCOCC(=O)Nc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
InChIInChI=1S/C45H49N9O8/c46-41-39-40(29-13-15-32(16-14-29)62-31-9-2-1-3-10-31)51-54(42(39)48-28-47-41)30-19-22-52(23-20-30)21-4-5-24-60-25-6-7-26-61-27-37(56)49-34-12-8-11-33-38(34)45(59)53(44(33)58)35-17-18-36(55)50-43(35)57/h1-3,8-16,28,30,35H,4-7,17-27H2,(H,49,56)(H2,46,47,48)(H,50,55,57)
InChIKeyJJEBSGCXKQODDX-UHFFFAOYSA-N
MW843.94 g/mol
LogP5.14
Rot. Bonds18

About 2-[4-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]butoxy]butoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]acetamide

2-[4-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]butoxy]butoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]acetamide (PubChem CID 139465966) has the molecular formula C45H49N9O8 and a molecular weight of 843.94 g/mol. Its IUPAC name is 2-[4-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]butoxy]butoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]acetamide.

Molecular Properties

Compound Name2-[4-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]butoxy]butoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]acetamide
PubChem CID139465966
Molecular FormulaC45H49N9O8
Molecular Weight843.94 g/mol
Exact Mass843.37
IUPAC Name2-[4-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]butoxy]butoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]acetamide
SMILESNc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCN(CCCCOCCCCOCC(=O)Nc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
InChIInChI=1S/C45H49N9O8/c46-41-39-40(29-13-15-32(16-14-29)62-31-9-2-1-3-10-31)51-54(42(39)48-28-47-41)30-19-22-52(23-20-30)21-4-5-24-60-25-6-7-26-61-27-37(56)49-34-12-8-11-33-38(34)45(59)53(44(33)58)35-17-18-36(55)50-43(35)57/h1-3,8-16,28,30,35H,4-7,17-27H2,(H,49,56)(H2,46,47,48)(H,50,55,57)
InChIKeyJJEBSGCXKQODDX-UHFFFAOYSA-N
XLogP5.14
TPSA213.20 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500843.94
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-[4-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]butoxy]butoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]butoxy]butoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]acetamide?
The IUPAC name of 2-[4-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]butoxy]butoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]acetamide (CID 139465966) is 2-[4-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]butoxy]butoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]acetamide.
What is the SMILES notation for 2-[4-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]butoxy]butoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]acetamide?
The canonical SMILES for 2-[4-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]butoxy]butoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]acetamide is Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCN(CCCCOCCCCOCC(=O)Nc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1.
What is the InChIKey of 2-[4-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]butoxy]butoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]acetamide?
The InChIKey is JJEBSGCXKQODDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H49N9O8/c46-41-39-40(29-13-15-32(16-14-29)62-31-9-2-1-3-10-31)51-54(42(39)48-28-47-41)30-19-22-52(23-20-30)21-4-5-24-60-25-6-7-26-61-27-37(56)49-34-12-8-11-33-38(34)45(59)53(44(33)58)35-17-18-36(55)50-43(35)57/h1-3,8-16,28,30,35H,4-7,17-27H2,(H,49,56)(H2,46,47,48)(H,50,55,57).
What are the key properties of 2-[4-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]butoxy]butoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]acetamide?
2-[4-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]butoxy]butoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]acetamide has a molecular weight of 843.94 g/mol, XLogP of 5.14, 18 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]butoxy]butoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]acetamide is sourced from PubChem (CID 139465966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).