[2-[4-[(E)-3-[4-[(2,6-dioxopiperidin-3-yl)amino]-2,6-difluoro-N-propylanilino]prop-1-enoxy]-4-ethylpiperidin-1-yl]-2-oxoethyl] 4-[2-[3-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]pyrimidin-5-yl]piperidine-1-carboxylate

C51H63F2N13O7 — CID 177160826

IUPAC[2-[4-[(E)-3-[4-[(2,6-dioxopiperidin-3-yl)amino]-2,6-difluoro-N-propylanilino]prop-1-enoxy]-4-ethylpiperidin-1-yl]-2-oxoethyl] 4-[2-[3-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]pyrimidin-5-yl]piperidine-1-carboxylate
SMILESCCCN(C/C=C/OC1(CC)CCN(C(=O)COC(=O)N2CCC(c3cnc(-c4c(-c5nn(C(C)(C)C)c6ncnc(N)c56)noc4C4CC4)nc3)CC2)CC1)c1c(F)cc(NC2CCC(=O)NC2=O)cc1F
InChIInChI=1S/C51H63F2N13O7/c1-6-17-64(43-34(52)24-33(25-35(43)53)59-36-11-12-37(67)60-48(36)69)18-8-23-72-51(7-2)15-21-63(22-16-51)38(68)28-71-49(70)65-19-13-30(14-20-65)32-26-55-46(56-27-32)39-42(62-73-44(39)31-9-10-31)41-40-45(54)57-29-58-47(40)66(61-41)50(3,4)5/h8,23-27,29-31,36,59H,6-7,9-22,28H2,1-5H3,(H2,54,57,58)(H,60,67,69)/b23-8+
InChIKeyNYZIRBQUCDTKLO-LIMNOBDPSA-N
MW1008.14 g/mol
LogP7.18
Rot. Bonds16

About [2-[4-[(E)-3-[4-[(2,6-dioxopiperidin-3-yl)amino]-2,6-difluoro-N-propylanilino]prop-1-enoxy]-4-ethylpiperidin-1-yl]-2-oxoethyl] 4-[2-[3-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]pyrimidin-5-yl]piperidine-1-carboxylate

[2-[4-[(E)-3-[4-[(2,6-dioxopiperidin-3-yl)amino]-2,6-difluoro-N-propylanilino]prop-1-enoxy]-4-ethylpiperidin-1-yl]-2-oxoethyl] 4-[2-[3-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]pyrimidin-5-yl]piperidine-1-carboxylate (PubChem CID 177160826) has the molecular formula C51H63F2N13O7 and a molecular weight of 1008.14 g/mol. Its IUPAC name is [2-[4-[(E)-3-[4-[(2,6-dioxopiperidin-3-yl)amino]-2,6-difluoro-N-propylanilino]prop-1-enoxy]-4-ethylpiperidin-1-yl]-2-oxoethyl] 4-[2-[3-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]pyrimidin-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Name[2-[4-[(E)-3-[4-[(2,6-dioxopiperidin-3-yl)amino]-2,6-difluoro-N-propylanilino]prop-1-enoxy]-4-ethylpiperidin-1-yl]-2-oxoethyl] 4-[2-[3-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]pyrimidin-5-yl]piperidine-1-carboxylate
PubChem CID177160826
Molecular FormulaC51H63F2N13O7
Molecular Weight1008.14 g/mol
Exact Mass1007.49
IUPAC Name[2-[4-[(E)-3-[4-[(2,6-dioxopiperidin-3-yl)amino]-2,6-difluoro-N-propylanilino]prop-1-enoxy]-4-ethylpiperidin-1-yl]-2-oxoethyl] 4-[2-[3-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]pyrimidin-5-yl]piperidine-1-carboxylate
SMILESCCCN(C/C=C/OC1(CC)CCN(C(=O)COC(=O)N2CCC(c3cnc(-c4c(-c5nn(C(C)(C)C)c6ncnc(N)c56)noc4C4CC4)nc3)CC2)CC1)c1c(F)cc(NC2CCC(=O)NC2=O)cc1F
InChIInChI=1S/C51H63F2N13O7/c1-6-17-64(43-34(52)24-33(25-35(43)53)59-36-11-12-37(67)60-48(36)69)18-8-23-72-51(7-2)15-21-63(22-16-51)38(68)28-71-49(70)65-19-13-30(14-20-65)32-26-55-46(56-27-32)39-42(62-73-44(39)31-9-10-31)41-40-45(54)57-29-58-47(40)66(61-41)50(3,4)5/h8,23-27,29-31,36,59H,6-7,9-22,28H2,1-5H3,(H2,54,57,58)(H,60,67,69)/b23-8+
InChIKeyNYZIRBQUCDTKLO-LIMNOBDPSA-N
XLogP7.18
TPSA241.95 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001008.14
LogP ≤ 57.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [2-[4-[(E)-3-[4-[(2,6-dioxopiperidin-3-yl)amino]-2,6-difluoro-N-propylanilino]prop-1-enoxy]-4-ethylpiperidin-1-yl]-2-oxoethyl] 4-[2-[3-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]pyrimidin-5-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

2-[4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2,6-difluorophenyl]piperazin-1-yl]methyl]piperidin-1-yl]ethyl (4S)-4-[2-[3-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]pyrimidin-5-yl]-3,3-dimethylpiperidine-1-carboxylate
CID 177160577
CID 177160298
CID 177160298
3-[4-[4-[[1-[3-[[4-[2-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]pyrimidin-5-yl]piperidin-1-yl]-hydroxymethoxy]propanoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3,5-difluoroanilino]piperidine-2,6-dione
CID 177160343
(3R)-3-[2-[3-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]pyrimidin-5-yl]pyrrolidine-1-carboxylic acid
CID 177160365
2-[3-[[2-[3-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]pyrimidin-5-yl]methyl]azetidine-1-carbonyl]oxyacetic acid
CID 177160341
ethane;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-[2-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopentyl-1,2-oxazol-4-yl]pyrimidin-5-yl]piperidine-1-carboxylate
CID 177160976
1-tert-butyl-3-[5-cyclopropyl-4-(5-piperidin-4-yl-2-pyridinyl)-1,2-oxazol-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 177160559
3-[4-[4-[8-[4-[6-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]-3-pyridinyl]piperidin-1-yl]-8-oxooctyl]piperazin-1-yl]-3-fluoroanilino]-5-methylpyrrolidin-2-one
CID 177160587
[4-[2-[4-[2,6-difluoro-4-(methylamino)phenyl]piperazin-1-yl]ethyl]cyclohexyl] 4-[2-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]pyrimidin-5-yl]piperidine-1-carboxylate
CID 177160335
tert-butyl 4-[5-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-3-fluoro-2-pyridinyl]piperidine-1-carboxylate
CID 174216398
tert-butyl 4-[5-[(2,6-dioxopiperidin-3-yl)amino]-3-fluoro-2-pyridinyl]piperazine-1-carboxylate
CID 166117069
tert-butyl 4-[2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]ethyl]piperidine-1-carboxylate
CID 164720022

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(E)-3-[4-[(2,6-dioxopiperidin-3-yl)amino]-2,6-difluoro-N-propylanilino]prop-1-enoxy]-4-ethylpiperidin-1-yl]-2-oxoethyl] 4-[2-[3-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]pyrimidin-5-yl]piperidine-1-carboxylate?
The IUPAC name of [2-[4-[(E)-3-[4-[(2,6-dioxopiperidin-3-yl)amino]-2,6-difluoro-N-propylanilino]prop-1-enoxy]-4-ethylpiperidin-1-yl]-2-oxoethyl] 4-[2-[3-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]pyrimidin-5-yl]piperidine-1-carboxylate (CID 177160826) is [2-[4-[(E)-3-[4-[(2,6-dioxopiperidin-3-yl)amino]-2,6-difluoro-N-propylanilino]prop-1-enoxy]-4-ethylpiperidin-1-yl]-2-oxoethyl] 4-[2-[3-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]pyrimidin-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for [2-[4-[(E)-3-[4-[(2,6-dioxopiperidin-3-yl)amino]-2,6-difluoro-N-propylanilino]prop-1-enoxy]-4-ethylpiperidin-1-yl]-2-oxoethyl] 4-[2-[3-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]pyrimidin-5-yl]piperidine-1-carboxylate?
The canonical SMILES for [2-[4-[(E)-3-[4-[(2,6-dioxopiperidin-3-yl)amino]-2,6-difluoro-N-propylanilino]prop-1-enoxy]-4-ethylpiperidin-1-yl]-2-oxoethyl] 4-[2-[3-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]pyrimidin-5-yl]piperidine-1-carboxylate is CCCN(C/C=C/OC1(CC)CCN(C(=O)COC(=O)N2CCC(c3cnc(-c4c(-c5nn(C(C)(C)C)c6ncnc(N)c56)noc4C4CC4)nc3)CC2)CC1)c1c(F)cc(NC2CCC(=O)NC2=O)cc1F.
What is the InChIKey of [2-[4-[(E)-3-[4-[(2,6-dioxopiperidin-3-yl)amino]-2,6-difluoro-N-propylanilino]prop-1-enoxy]-4-ethylpiperidin-1-yl]-2-oxoethyl] 4-[2-[3-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]pyrimidin-5-yl]piperidine-1-carboxylate?
The InChIKey is NYZIRBQUCDTKLO-LIMNOBDPSA-N. The full InChI is InChI=1S/C51H63F2N13O7/c1-6-17-64(43-34(52)24-33(25-35(43)53)59-36-11-12-37(67)60-48(36)69)18-8-23-72-51(7-2)15-21-63(22-16-51)38(68)28-71-49(70)65-19-13-30(14-20-65)32-26-55-46(56-27-32)39-42(62-73-44(39)31-9-10-31)41-40-45(54)57-29-58-47(40)66(61-41)50(3,4)5/h8,23-27,29-31,36,59H,6-7,9-22,28H2,1-5H3,(H2,54,57,58)(H,60,67,69)/b23-8+.
What are the key properties of [2-[4-[(E)-3-[4-[(2,6-dioxopiperidin-3-yl)amino]-2,6-difluoro-N-propylanilino]prop-1-enoxy]-4-ethylpiperidin-1-yl]-2-oxoethyl] 4-[2-[3-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]pyrimidin-5-yl]piperidine-1-carboxylate?
[2-[4-[(E)-3-[4-[(2,6-dioxopiperidin-3-yl)amino]-2,6-difluoro-N-propylanilino]prop-1-enoxy]-4-ethylpiperidin-1-yl]-2-oxoethyl] 4-[2-[3-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]pyrimidin-5-yl]piperidine-1-carboxylate has a molecular weight of 1008.14 g/mol, XLogP of 7.18, 16 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(E)-3-[4-[(2,6-dioxopiperidin-3-yl)amino]-2,6-difluoro-N-propylanilino]prop-1-enoxy]-4-ethylpiperidin-1-yl]-2-oxoethyl] 4-[2-[3-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]pyrimidin-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 177160826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).