5-[14-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-14-oxotetradecoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C48H57F2N11O6 — CID 171482731

IUPAC5-[14-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-14-oxotetradecoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCc1cc(Nc2nc(NCc3ccc(F)cc3F)nc3c2cnn3C2CCN(C(=O)CCCCCCCCCCCCCOc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)n[nH]1
InChIInChI=1S/C48H57F2N11O6/c1-30-25-40(58-57-30)53-43-37-29-52-61(44(37)56-48(55-43)51-28-31-14-15-32(49)26-38(31)50)33-20-22-59(23-21-33)42(63)13-11-9-7-5-3-2-4-6-8-10-12-24-67-34-16-17-35-36(27-34)47(66)60(46(35)65)39-18-19-41(62)54-45(39)64/h14-17,25-27,29,33,39H,2-13,18-24,28H2,1H3,(H,54,62,64)(H3,51,53,55,56,57,58)
InChIKeyGUTYYRPGRYWTCR-UHFFFAOYSA-N
MW922.05 g/mol
LogP7.82
Rot. Bonds22

About 5-[14-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-14-oxotetradecoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[14-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-14-oxotetradecoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 171482731) has the molecular formula C48H57F2N11O6 and a molecular weight of 922.05 g/mol. Its IUPAC name is 5-[14-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-14-oxotetradecoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[14-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-14-oxotetradecoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID171482731
Molecular FormulaC48H57F2N11O6
Molecular Weight922.05 g/mol
Exact Mass921.45
IUPAC Name5-[14-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-14-oxotetradecoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCc1cc(Nc2nc(NCc3ccc(F)cc3F)nc3c2cnn3C2CCN(C(=O)CCCCCCCCCCCCCOc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)n[nH]1
InChIInChI=1S/C48H57F2N11O6/c1-30-25-40(58-57-30)53-43-37-29-52-61(44(37)56-48(55-43)51-28-31-14-15-32(49)26-38(31)50)33-20-22-59(23-21-33)42(63)13-11-9-7-5-3-2-4-6-8-10-12-24-67-34-16-17-35-36(27-34)47(66)60(46(35)65)39-18-19-41(62)54-45(39)64/h14-17,25-27,29,33,39H,2-13,18-24,28H2,1H3,(H,54,62,64)(H3,51,53,55,56,57,58)
InChIKeyGUTYYRPGRYWTCR-UHFFFAOYSA-N
XLogP7.82
TPSA209.43 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds22
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500922.05
LogP ≤ 57.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 5-[14-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-14-oxotetradecoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[14-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-14-oxotetradecoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 5-[14-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-14-oxotetradecoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 171482731) is 5-[14-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-14-oxotetradecoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 5-[14-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-14-oxotetradecoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 5-[14-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-14-oxotetradecoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is Cc1cc(Nc2nc(NCc3ccc(F)cc3F)nc3c2cnn3C2CCN(C(=O)CCCCCCCCCCCCCOc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)n[nH]1.
What is the InChIKey of 5-[14-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-14-oxotetradecoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is GUTYYRPGRYWTCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H57F2N11O6/c1-30-25-40(58-57-30)53-43-37-29-52-61(44(37)56-48(55-43)51-28-31-14-15-32(49)26-38(31)50)33-20-22-59(23-21-33)42(63)13-11-9-7-5-3-2-4-6-8-10-12-24-67-34-16-17-35-36(27-34)47(66)60(46(35)65)39-18-19-41(62)54-45(39)64/h14-17,25-27,29,33,39H,2-13,18-24,28H2,1H3,(H,54,62,64)(H3,51,53,55,56,57,58).
What are the key properties of 5-[14-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-14-oxotetradecoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
5-[14-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-14-oxotetradecoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 922.05 g/mol, XLogP of 7.82, 22 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[14-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-14-oxotetradecoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 171482731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).