tert-butyl N-[2-[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]ethyl]carbamate

C37H47N9O4 — CID 59799014

IUPACtert-butyl N-[2-[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]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCN1CCN(C/C=C/C(=O)N2CCC[C@@H](n3nc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)C2)CC1
InChIInChI=1S/C37H47N9O4/c1-37(2,3)50-36(48)39-17-20-44-23-21-43(22-24-44)18-8-12-31(47)45-19-7-9-28(25-45)46-35-32(34(38)40-26-41-35)33(42-46)27-13-15-30(16-14-27)49-29-10-5-4-6-11-29/h4-6,8,10-16,26,28H,7,9,17-25H2,1-3H3,(H,39,48)(H2,38,40,41)/b12-8+/t28-/m1/s1
InChIKeyGYCIWZAKACFLNO-QXLBXEOZSA-N
MW681.84 g/mol
LogP4.73
Rot. Bonds10

About tert-butyl N-[2-[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]ethyl]carbamate

tert-butyl N-[2-[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]ethyl]carbamate (PubChem CID 59799014) has the molecular formula C37H47N9O4 and a molecular weight of 681.84 g/mol. Its IUPAC name is tert-butyl N-[2-[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]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[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]ethyl]carbamate
PubChem CID59799014
Molecular FormulaC37H47N9O4
Molecular Weight681.84 g/mol
Exact Mass681.38
IUPAC Nametert-butyl N-[2-[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]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCN1CCN(C/C=C/C(=O)N2CCC[C@@H](n3nc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)C2)CC1
InChIInChI=1S/C37H47N9O4/c1-37(2,3)50-36(48)39-17-20-44-23-21-43(22-24-44)18-8-12-31(47)45-19-7-9-28(25-45)46-35-32(34(38)40-26-41-35)33(42-46)27-13-15-30(16-14-27)49-29-10-5-4-6-11-29/h4-6,8,10-16,26,28H,7,9,17-25H2,1-3H3,(H,39,48)(H2,38,40,41)/b12-8+/t28-/m1/s1
InChIKeyGYCIWZAKACFLNO-QXLBXEOZSA-N
XLogP4.73
TPSA143.97 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.84
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[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]ethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ibrutinib
CID 24821094
Rilzabrutinib
CID 73388818
Atuzabrutinib
CID 73438222
Ibrutinib N-desacryloyl impurity
CID 58223272
Ibrutinib Racemate
CID 16126651
1H-Pyrazolo[3,4-d]pyriMidin-4-aMine, 1-[trans-4-(4-Methyl-1-piperazinyl)cyclohexyl]-3-(4-phenoxyphenyl)-
CID 6539953
Ibrutinib, (S)-
CID 24821023
(S,E)-2-(2-((4-amino-3-(2-fluoro-4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)methyl)pyrrolidine-1-carbonyl)-4-methyl-4-(methyl(oxetan-3-yl)amino)pent-2-enenitrile
CID 73389638
Pci 29732
CID 22347110
(R)-1-(3-(4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)propan-1-one
CID 73441661
2-PropenaMide, N-[cis-4-[4-aMino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyriMidin-1-yl]cyclohexyl]-
CID 24821881
2-Propyn-1-one, 1-[3-[4-aMino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyriMidin-1-yl]-1-piperidinyl]-
CID 24821879

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[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]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[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]ethyl]carbamate (CID 59799014) is tert-butyl N-[2-[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]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[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]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[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]ethyl]carbamate is CC(C)(C)OC(=O)NCCN1CCN(C/C=C/C(=O)N2CCC[C@@H](n3nc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)C2)CC1.
What is the InChIKey of tert-butyl N-[2-[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]ethyl]carbamate?
The InChIKey is GYCIWZAKACFLNO-QXLBXEOZSA-N. The full InChI is InChI=1S/C37H47N9O4/c1-37(2,3)50-36(48)39-17-20-44-23-21-43(22-24-44)18-8-12-31(47)45-19-7-9-28(25-45)46-35-32(34(38)40-26-41-35)33(42-46)27-13-15-30(16-14-27)49-29-10-5-4-6-11-29/h4-6,8,10-16,26,28H,7,9,17-25H2,1-3H3,(H,39,48)(H2,38,40,41)/b12-8+/t28-/m1/s1.
What are the key properties of tert-butyl N-[2-[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]ethyl]carbamate?
tert-butyl N-[2-[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]ethyl]carbamate has a molecular weight of 681.84 g/mol, XLogP of 4.73, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[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]ethyl]carbamate is sourced from PubChem (CID 59799014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).