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

C77H110ClN13O17 — CID 171766094

IUPAC4-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
SMILESCc1c(CC(=O)N(C)C)ccc(NC(=O)c2nn([C@H]3CCCN(C(=O)/C=C/CN(C)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCc4cc(Cl)cc(NC(=O)NCc5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)c4)C3)c3ncnc(N)c23)c1C
InChIInChI=1S/C77H110ClN13O17/c1-55-56(2)65(20-18-59(55)49-69(94)87(3)4)84-75(96)71-70-72(79)81-54-82-73(70)91(86-71)63-15-12-24-89(53-63)68(93)16-13-23-88(5)25-27-100-29-31-102-33-35-104-37-39-106-41-43-108-45-44-107-42-40-105-38-36-103-34-32-101-30-28-99-26-11-9-7-6-8-10-14-57-47-61(78)50-62(48-57)83-77(98)80-51-58-17-19-64-60(46-58)52-90(76(64)97)66-21-22-67(92)85-74(66)95/h13,16-20,46-48,50,54,63,66H,6-12,14-15,21-45,49,51-53H2,1-5H3,(H,84,96)(H2,79,81,82)(H2,80,83,98)(H,85,92,95)/b16-13+/t63-,66?/m0/s1
InChIKeyUDANMPYFBBAMAH-AWBQSZDJSA-N
MW1525.25 g/mol
LogP7.05
Rot. Bonds51

About 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

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 (PubChem CID 171766094) has the molecular formula C77H110ClN13O17 and a molecular weight of 1525.25 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID171766094
Molecular FormulaC77H110ClN13O17
Molecular Weight1525.25 g/mol
Exact Mass1523.78
IUPAC Name4-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
SMILESCc1c(CC(=O)N(C)C)ccc(NC(=O)c2nn([C@H]3CCCN(C(=O)/C=C/CN(C)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCc4cc(Cl)cc(NC(=O)NCc5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)c4)C3)c3ncnc(N)c23)c1C
InChIInChI=1S/C77H110ClN13O17/c1-55-56(2)65(20-18-59(55)49-69(94)87(3)4)84-75(96)71-70-72(79)81-54-82-73(70)91(86-71)63-15-12-24-89(53-63)68(93)16-13-23-88(5)25-27-100-29-31-102-33-35-104-37-39-106-41-43-108-45-44-107-42-40-105-38-36-103-34-32-101-30-28-99-26-11-9-7-6-8-10-14-57-47-61(78)50-62(48-57)83-77(98)80-51-58-17-19-64-60(46-58)52-90(76(64)97)66-21-22-67(92)85-74(66)95/h13,16-20,46-48,50,54,63,66H,6-12,14-15,21-45,49,51-53H2,1-5H3,(H,84,96)(H2,79,81,82)(H2,80,83,98)(H,85,92,95)/b16-13+/t63-,66?/m0/s1
InChIKeyUDANMPYFBBAMAH-AWBQSZDJSA-N
XLogP7.05
TPSA342.49 Ų
H-Bond Donors5
H-Bond Acceptors23
Rotatable Bonds51
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001525.25
LogP ≤ 57.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1023

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 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 with MolForge

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Related Compounds

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
tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(E)-4-[(3R)-3-[4-amino-3-[[4-[2-(dimethylamino)-2-oxoethyl]-2,3-dimethylphenyl]carbamoyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonyl]carbamate
CID 176613348
4-amino-N-[4-[2-(dimethylamino)-2-oxoethyl]-2,3-dimethylphenyl]-1-[(3R)-1-[(E)-4-(methylamino)but-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 166148352
4-amino-N-[4-[2-(dimethylamino)-2-oxoethyl]-2,3-dimethylphenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 130275857
tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-chloro-5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]phenyl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 171765933
carbanide;1-[3-chloro-5-[2-(2-methanidylpropan-2-yloxy)ethyl]phenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea;methylaminomethanol;tungsten(2+)
CID 166148354
4-amino-N-[4-[2-(dimethylamino)-2-oxoethyl]-3-methoxyphenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 130275764
1-[3-[4-(4-amino-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxy-5-chlorophenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 166148837
1-(3-chloro-2-methylphenyl)-3-[[2-[(3S)-2,7-dioxoazepan-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 135326113
1-(3-chloro-2-methylphenyl)-3-[[2-(2,7-dioxoazepan-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 135326115
1-(3-chloro-4-methylphenyl)-3-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 121225589
4-amino-N-[4-[2-[methoxy(methyl)amino]-2-oxoethyl]-2-methylphenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 130276368

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(CC(=O)N(C)C)ccc(NC(=O)c2nn([C@H]3CCCN(C(=O)/C=C/CN(C)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCCCCCCc4cc(Cl)cc(NC(=O)NCc5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)c4)C3)c3ncnc(N)c23)c1C.
What is the InChIKey of 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?
The InChIKey is UDANMPYFBBAMAH-AWBQSZDJSA-N. The full InChI is InChI=1S/C77H110ClN13O17/c1-55-56(2)65(20-18-59(55)49-69(94)87(3)4)84-75(96)71-70-72(79)81-54-82-73(70)91(86-71)63-15-12-24-89(53-63)68(93)16-13-23-88(5)25-27-100-29-31-102-33-35-104-37-39-106-41-43-108-45-44-107-42-40-105-38-36-103-34-32-101-30-28-99-26-11-9-7-6-8-10-14-57-47-61(78)50-62(48-57)83-77(98)80-51-58-17-19-64-60(46-58)52-90(76(64)97)66-21-22-67(92)85-74(66)95/h13,16-20,46-48,50,54,63,66H,6-12,14-15,21-45,49,51-53H2,1-5H3,(H,84,96)(H2,79,81,82)(H2,80,83,98)(H,85,92,95)/b16-13+/t63-,66?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 1525.25 g/mol, XLogP of 7.05, 51 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171766094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).