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-oxo-3H-isoindol-5-yl]acetamide

C41H43N9O7 — CID 162648651

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-oxo-3H-isoindol-5-yl]acetamide
SMILESNc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@@H]1CCCN(CCOCCOCC(=O)Nc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)C1
InChIInChI=1S/C41H43N9O7/c42-38-36-37(26-8-11-31(12-9-26)57-30-6-2-1-3-7-30)47-50(39(36)44-25-43-38)29-5-4-16-48(23-29)17-18-55-19-20-56-24-35(52)45-28-10-13-32-27(21-28)22-49(41(32)54)33-14-15-34(51)46-40(33)53/h1-3,6-13,21,25,29,33H,4-5,14-20,22-24H2,(H,45,52)(H2,42,43,44)(H,46,51,53)/t29-,33?/m1/s1
InChIKeyGRYFGRKNLQVZMS-IIGOATNISA-N
MW773.85 g/mol
LogP3.94
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-oxo-3H-isoindol-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-oxo-3H-isoindol-5-yl]acetamide (PubChem CID 162648651) has the molecular formula C41H43N9O7 and a molecular weight of 773.85 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-oxo-3H-isoindol-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-oxo-3H-isoindol-5-yl]acetamide
PubChem CID162648651
Molecular FormulaC41H43N9O7
Molecular Weight773.85 g/mol
Exact Mass773.33
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-oxo-3H-isoindol-5-yl]acetamide
SMILESNc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@@H]1CCCN(CCOCCOCC(=O)Nc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)C1
InChIInChI=1S/C41H43N9O7/c42-38-36-37(26-8-11-31(12-9-26)57-30-6-2-1-3-7-30)47-50(39(36)44-25-43-38)29-5-4-16-48(23-29)17-18-55-19-20-56-24-35(52)45-28-10-13-32-27(21-28)22-49(41(32)54)33-14-15-34(51)46-40(33)53/h1-3,6-13,21,25,29,33H,4-5,14-20,22-24H2,(H,45,52)(H2,42,43,44)(H,46,51,53)/t29-,33?/m1/s1
InChIKeyGRYFGRKNLQVZMS-IIGOATNISA-N
XLogP3.94
TPSA196.13 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.85
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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-oxo-3H-isoindol-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-oxo-3H-isoindol-5-yl]acetamide (CID 162648651) 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-oxo-3H-isoindol-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-oxo-3H-isoindol-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-oxo-3H-isoindol-5-yl]acetamide is Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@@H]1CCCN(CCOCCOCC(=O)Nc2ccc3c(c2)CN(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-oxo-3H-isoindol-5-yl]acetamide?
The InChIKey is GRYFGRKNLQVZMS-IIGOATNISA-N. The full InChI is InChI=1S/C41H43N9O7/c42-38-36-37(26-8-11-31(12-9-26)57-30-6-2-1-3-7-30)47-50(39(36)44-25-43-38)29-5-4-16-48(23-29)17-18-55-19-20-56-24-35(52)45-28-10-13-32-27(21-28)22-49(41(32)54)33-14-15-34(51)46-40(33)53/h1-3,6-13,21,25,29,33H,4-5,14-20,22-24H2,(H,45,52)(H2,42,43,44)(H,46,51,53)/t29-,33?/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-oxo-3H-isoindol-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-oxo-3H-isoindol-5-yl]acetamide has a molecular weight of 773.85 g/mol, XLogP of 3.94, 14 rotatable bonds, 3 hydrogen bond donors, and 13 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-oxo-3H-isoindol-5-yl]acetamide is sourced from PubChem (CID 162648651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).