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

C52H82N10O15 — CID 176613348

IUPACtert-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
SMILESCc1c(CC(=O)N(C)C)ccc(NC(=O)c2nn([C@@H]3CCCN(C(=O)/C=C/CN(C)CCOCCOCCOCCOCCOCCOCCOCCOCCOC(=O)NC(=O)OC(C)(C)C)C3)c3ncnc(N)c23)c1C
InChIInChI=1S/C52H82N10O15/c1-38-39(2)42(14-13-40(38)35-44(64)59(6)7)56-49(65)46-45-47(53)54-37-55-48(45)62(58-46)41-11-9-16-61(36-41)43(63)12-10-15-60(8)17-18-68-19-20-69-21-22-70-23-24-71-25-26-72-27-28-73-29-30-74-31-32-75-33-34-76-50(66)57-51(67)77-52(3,4)5/h10,12-14,37,41H,9,11,15-36H2,1-8H3,(H,56,65)(H2,53,54,55)(H,57,66,67)/b12-10+/t41-/m1/s1
InChIKeyAWNOXBTXRFURES-CLRWXFFISA-N
MW1087.28 g/mol
LogP3.35
Rot. Bonds35

About 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

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 (PubChem CID 176613348) has the molecular formula C52H82N10O15 and a molecular weight of 1087.28 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID176613348
Molecular FormulaC52H82N10O15
Molecular Weight1087.28 g/mol
Exact Mass1086.60
IUPAC Nametert-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
SMILESCc1c(CC(=O)N(C)C)ccc(NC(=O)c2nn([C@@H]3CCCN(C(=O)/C=C/CN(C)CCOCCOCCOCCOCCOCCOCCOCCOCCOC(=O)NC(=O)OC(C)(C)C)C3)c3ncnc(N)c23)c1C
InChIInChI=1S/C52H82N10O15/c1-38-39(2)42(14-13-40(38)35-44(64)59(6)7)56-49(65)46-45-47(53)54-37-55-48(45)62(58-46)41-11-9-16-61(36-41)43(63)12-10-15-60(8)17-18-68-19-20-69-21-22-70-23-24-71-25-26-72-27-28-73-29-30-74-31-32-75-33-34-76-50(66)57-51(67)77-52(3,4)5/h10,12-14,37,41H,9,11,15-36H2,1-8H3,(H,56,65)(H2,53,54,55)(H,57,66,67)/b12-10+/t41-/m1/s1
InChIKeyAWNOXBTXRFURES-CLRWXFFISA-N
XLogP3.35
TPSA281.05 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds35
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001087.28
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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-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
4-amino-N-[4-[2-(dimethylamino)-2-oxoethyl]quinolin-8-yl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 130276371
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
[4-[[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carbonyl]amino]phenyl] N,N-dimethylcarbamate
CID 130277047
2-[4-[(E)-4-[(3R)-3-[4-amino-3-(1,3-benzoxazol-2-ylcarbamoyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethyl-tert-butylcarbamic acid
CID 118519910
4-amino-N-(2-chloro-4-hydroxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 130276919
4-amino-1-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-N-(5-thiophen-2-yl-1,3-benzoxazol-2-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 118519838
4-amino-1-[(3R)-1-[4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-N-(5-thiophen-2-yl-1,3-benzoxazol-2-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 154300800
1-[(3S)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 131733331

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(CC(=O)N(C)C)ccc(NC(=O)c2nn([C@@H]3CCCN(C(=O)/C=C/CN(C)CCOCCOCCOCCOCCOCCOCCOCCOCCOC(=O)NC(=O)OC(C)(C)C)C3)c3ncnc(N)c23)c1C.
What is the InChIKey of 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?
The InChIKey is AWNOXBTXRFURES-CLRWXFFISA-N. The full InChI is InChI=1S/C52H82N10O15/c1-38-39(2)42(14-13-40(38)35-44(64)59(6)7)56-49(65)46-45-47(53)54-37-55-48(45)62(58-46)41-11-9-16-61(36-41)43(63)12-10-15-60(8)17-18-68-19-20-69-21-22-70-23-24-71-25-26-72-27-28-73-29-30-74-31-32-75-33-34-76-50(66)57-51(67)77-52(3,4)5/h10,12-14,37,41H,9,11,15-36H2,1-8H3,(H,56,65)(H2,53,54,55)(H,57,66,67)/b12-10+/t41-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 1087.28 g/mol, XLogP of 3.35, 35 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176613348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).