1-[3-[8-[2-[2-[2-[2-[2-[2-[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]octyl]-5-chlorophenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea

C67H83ClN10O13 — CID 171766043

IUPAC1-[3-[8-[2-[2-[2-[2-[2-[2-[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]octyl]-5-chlorophenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
SMILESNc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@@H]1CCCN(C(=O)/C=C/COCCOCCOCCOCCOCCOCCOCCCCCCCCc2cc(Cl)cc(NC(=O)NCc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)c2)C1
InChIInChI=1S/C67H83ClN10O13/c68-52-41-48(42-53(43-52)73-67(83)70-44-49-17-22-57-51(40-49)45-77(66(57)82)58-23-24-59(79)74-65(58)81)12-6-3-1-2-4-9-26-84-28-30-86-32-34-88-36-38-90-39-37-89-35-33-87-31-29-85-27-11-16-60(80)76-25-10-13-54(46-76)78-64-61(63(69)71-47-72-64)62(75-78)50-18-20-56(21-19-50)91-55-14-7-5-8-15-55/h5,7-8,11,14-22,40-43,47,54,58H,1-4,6,9-10,12-13,23-39,44-46H2,(H2,69,71,72)(H2,70,73,83)(H,74,79,81)/b16-11+/t54-,58?/m1/s1
InChIKeyGKLNVWUDGWCHBU-KWIJHROCSA-N
MW1271.91 g/mol
LogP9.02
Rot. Bonds38

About 1-[3-[8-[2-[2-[2-[2-[2-[2-[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]octyl]-5-chlorophenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea

1-[3-[8-[2-[2-[2-[2-[2-[2-[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]octyl]-5-chlorophenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea (PubChem CID 171766043) has the molecular formula C67H83ClN10O13 and a molecular weight of 1271.91 g/mol. Its IUPAC name is 1-[3-[8-[2-[2-[2-[2-[2-[2-[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]octyl]-5-chlorophenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea.

Molecular Properties

Compound Name1-[3-[8-[2-[2-[2-[2-[2-[2-[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]octyl]-5-chlorophenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
PubChem CID171766043
Molecular FormulaC67H83ClN10O13
Molecular Weight1271.91 g/mol
Exact Mass1270.58
IUPAC Name1-[3-[8-[2-[2-[2-[2-[2-[2-[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]octyl]-5-chlorophenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
SMILESNc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@@H]1CCCN(C(=O)/C=C/COCCOCCOCCOCCOCCOCCOCCCCCCCCc2cc(Cl)cc(NC(=O)NCc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)c2)C1
InChIInChI=1S/C67H83ClN10O13/c68-52-41-48(42-53(43-52)73-67(83)70-44-49-17-22-57-51(40-49)45-77(66(57)82)58-23-24-59(79)74-65(58)81)12-6-3-1-2-4-9-26-84-28-30-86-32-34-88-36-38-90-39-37-89-35-33-87-31-29-85-27-11-16-60(80)76-25-10-13-54(46-76)78-64-61(63(69)71-47-72-64)62(75-78)50-18-20-56(21-19-50)91-55-14-7-5-8-15-55/h5,7-8,11,14-22,40-43,47,54,58H,1-4,6,9-10,12-13,23-39,44-46H2,(H2,69,71,72)(H2,70,73,83)(H,74,79,81)/b16-11+/t54-,58?/m1/s1
InChIKeyGKLNVWUDGWCHBU-KWIJHROCSA-N
XLogP9.02
TPSA271.38 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds38
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001271.91
LogP ≤ 59.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 1-[3-[8-[2-[2-[2-[2-[2-[2-[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]octyl]-5-chlorophenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea with MolForge

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Related Compounds

4-amino-1-[(3S)-1-[(E)-4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[8-[3-chloro-5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]phenyl]octoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-methylamino]but-2-enoyl]piperidin-3-yl]-N-[4-[2-(dimethylamino)-2-oxoethyl]-2,3-dimethylphenyl]pyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 171766094
4-[3-[2-[2-[2-[(E)-5-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-5-oxopent-3-enoxy]ethoxy]ethoxy]ethoxy]propyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 148659225
2-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]prop-2-enyl 3-[6-[[(3-chlorophenyl)carbamoylamino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate
CID 172547541
3-[6-[4-[2-[4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]piperazin-1-yl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170158676
3-[7-[5-[4-[(E)-4-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]pentylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 175371807
3-[7-[6-[4-[(E)-4-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]hexylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 175371670
3-[7-[9-[4-[(E)-4-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]nonylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 175371681
3-[7-[4-[4-[(E)-4-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]butylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 175371746
3-[7-[2-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethyl]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 175371730
4-[9-[4-[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]nonylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 166472718
3-[6-[4-[1-[4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]piperidine-1-carbonyl]azetidin-3-yl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167479446
3-[6-[1-[[1-[4-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]piperidine-1-carbonyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167479744

Frequently Asked Questions

What is the IUPAC name of 1-[3-[8-[2-[2-[2-[2-[2-[2-[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]octyl]-5-chlorophenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea?
The IUPAC name of 1-[3-[8-[2-[2-[2-[2-[2-[2-[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]octyl]-5-chlorophenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea (CID 171766043) is 1-[3-[8-[2-[2-[2-[2-[2-[2-[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]octyl]-5-chlorophenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea.
What is the SMILES notation for 1-[3-[8-[2-[2-[2-[2-[2-[2-[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]octyl]-5-chlorophenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea?
The canonical SMILES for 1-[3-[8-[2-[2-[2-[2-[2-[2-[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]octyl]-5-chlorophenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea is Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@@H]1CCCN(C(=O)/C=C/COCCOCCOCCOCCOCCOCCOCCCCCCCCc2cc(Cl)cc(NC(=O)NCc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)c2)C1.
What is the InChIKey of 1-[3-[8-[2-[2-[2-[2-[2-[2-[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]octyl]-5-chlorophenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea?
The InChIKey is GKLNVWUDGWCHBU-KWIJHROCSA-N. The full InChI is InChI=1S/C67H83ClN10O13/c68-52-41-48(42-53(43-52)73-67(83)70-44-49-17-22-57-51(40-49)45-77(66(57)82)58-23-24-59(79)74-65(58)81)12-6-3-1-2-4-9-26-84-28-30-86-32-34-88-36-38-90-39-37-89-35-33-87-31-29-85-27-11-16-60(80)76-25-10-13-54(46-76)78-64-61(63(69)71-47-72-64)62(75-78)50-18-20-56(21-19-50)91-55-14-7-5-8-15-55/h5,7-8,11,14-22,40-43,47,54,58H,1-4,6,9-10,12-13,23-39,44-46H2,(H2,69,71,72)(H2,70,73,83)(H,74,79,81)/b16-11+/t54-,58?/m1/s1.
What are the key properties of 1-[3-[8-[2-[2-[2-[2-[2-[2-[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]octyl]-5-chlorophenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea?
1-[3-[8-[2-[2-[2-[2-[2-[2-[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]octyl]-5-chlorophenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea has a molecular weight of 1271.91 g/mol, XLogP of 9.02, 38 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[8-[2-[2-[2-[2-[2-[2-[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]octyl]-5-chlorophenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea is sourced from PubChem (CID 171766043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).