2-[2-[2-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethoxy]ethoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]acetamide

C41H41N9O8 — CID 171358075

IUPAC2-[2-[2-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethoxy]ethoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]acetamide
SMILESNc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@@H]1CCCN(CCOCCOCC(=O)Nc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)C1
InChIInChI=1S/C41H41N9O8/c42-37-35-36(25-8-11-29(12-9-25)58-28-6-2-1-3-7-28)47-50(38(35)44-24-43-37)27-5-4-16-48(22-27)17-18-56-19-20-57-23-34(52)45-26-10-13-30-31(21-26)41(55)49(40(30)54)32-14-15-33(51)46-39(32)53/h1-3,6-13,21,24,27,32H,4-5,14-20,22-23H2,(H,45,52)(H2,42,43,44)(H,46,51,53)/t27-,32?/m1/s1
InChIKeyRQAAECMGEWBBAU-XIDOUCRZSA-N
MW787.83 g/mol
LogP3.58
Rot. Bonds14

About 2-[2-[2-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethoxy]ethoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]acetamide

2-[2-[2-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethoxy]ethoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]acetamide (PubChem CID 171358075) has the molecular formula C41H41N9O8 and a molecular weight of 787.83 g/mol. Its IUPAC name is 2-[2-[2-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethoxy]ethoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]acetamide.

Molecular Properties

Compound Name2-[2-[2-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethoxy]ethoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]acetamide
PubChem CID171358075
Molecular FormulaC41H41N9O8
Molecular Weight787.83 g/mol
Exact Mass787.31
IUPAC Name2-[2-[2-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethoxy]ethoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]acetamide
SMILESNc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@@H]1CCCN(CCOCCOCC(=O)Nc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)C1
InChIInChI=1S/C41H41N9O8/c42-37-35-36(25-8-11-29(12-9-25)58-28-6-2-1-3-7-28)47-50(38(35)44-24-43-37)27-5-4-16-48(22-27)17-18-56-19-20-57-23-34(52)45-26-10-13-30-31(21-26)41(55)49(40(30)54)32-14-15-33(51)46-39(32)53/h1-3,6-13,21,24,27,32H,4-5,14-20,22-23H2,(H,45,52)(H2,42,43,44)(H,46,51,53)/t27-,32?/m1/s1
InChIKeyRQAAECMGEWBBAU-XIDOUCRZSA-N
XLogP3.58
TPSA213.20 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.83
LogP ≤ 53.58
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethoxy]ethoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]acetamide?
The IUPAC name of 2-[2-[2-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethoxy]ethoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]acetamide (CID 171358075) is 2-[2-[2-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethoxy]ethoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]acetamide.
What is the SMILES notation for 2-[2-[2-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethoxy]ethoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]acetamide?
The canonical SMILES for 2-[2-[2-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethoxy]ethoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]acetamide is Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@@H]1CCCN(CCOCCOCC(=O)Nc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)C1.
What is the InChIKey of 2-[2-[2-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethoxy]ethoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]acetamide?
The InChIKey is RQAAECMGEWBBAU-XIDOUCRZSA-N. The full InChI is InChI=1S/C41H41N9O8/c42-37-35-36(25-8-11-29(12-9-25)58-28-6-2-1-3-7-28)47-50(38(35)44-24-43-37)27-5-4-16-48(22-27)17-18-56-19-20-57-23-34(52)45-26-10-13-30-31(21-26)41(55)49(40(30)54)32-14-15-33(51)46-39(32)53/h1-3,6-13,21,24,27,32H,4-5,14-20,22-23H2,(H,45,52)(H2,42,43,44)(H,46,51,53)/t27-,32?/m1/s1.
What are the key properties of 2-[2-[2-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethoxy]ethoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]acetamide?
2-[2-[2-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethoxy]ethoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]acetamide has a molecular weight of 787.83 g/mol, XLogP of 3.58, 14 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethoxy]ethoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]acetamide is sourced from PubChem (CID 171358075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).