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

C38H37F2N11O7 — CID 171482732

IUPAC5-[2-[2-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCc1cc(Nc2nc(NCc3ccc(F)cc3F)nc3c2cnn3C2CCN(C(=O)COCCOc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)n[nH]1
InChIInChI=1S/C38H37F2N11O7/c1-20-14-30(48-47-20)43-33-27-18-42-51(34(27)46-38(45-33)41-17-21-2-3-22(39)15-28(21)40)23-8-10-49(11-9-23)32(53)19-57-12-13-58-24-4-5-25-26(16-24)37(56)50(36(25)55)29-6-7-31(52)44-35(29)54/h2-5,14-16,18,23,29H,6-13,17,19H2,1H3,(H,44,52,54)(H3,41,43,45,46,47,48)
InChIKeyKIJMKDJHGVHMBO-UHFFFAOYSA-N
MW797.78 g/mol
LogP3.15
Rot. Bonds13

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

5-[2-[2-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 171482732) has the molecular formula C38H37F2N11O7 and a molecular weight of 797.78 g/mol. Its IUPAC name is 5-[2-[2-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[2-[2-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID171482732
Molecular FormulaC38H37F2N11O7
Molecular Weight797.78 g/mol
Exact Mass797.28
IUPAC Name5-[2-[2-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCc1cc(Nc2nc(NCc3ccc(F)cc3F)nc3c2cnn3C2CCN(C(=O)COCCOc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)n[nH]1
InChIInChI=1S/C38H37F2N11O7/c1-20-14-30(48-47-20)43-33-27-18-42-51(34(27)46-38(45-33)41-17-21-2-3-22(39)15-28(21)40)23-8-10-49(11-9-23)32(53)19-57-12-13-58-24-4-5-25-26(16-24)37(56)50(36(25)55)29-6-7-31(52)44-35(29)54/h2-5,14-16,18,23,29H,6-13,17,19H2,1H3,(H,44,52,54)(H3,41,43,45,46,47,48)
InChIKeyKIJMKDJHGVHMBO-UHFFFAOYSA-N
XLogP3.15
TPSA218.66 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.78
LogP ≤ 53.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 5-[2-[2-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethoxy]ethoxy]-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-[2-[2-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 5-[2-[2-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 171482732) is 5-[2-[2-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 5-[2-[2-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 5-[2-[2-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is Cc1cc(Nc2nc(NCc3ccc(F)cc3F)nc3c2cnn3C2CCN(C(=O)COCCOc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)n[nH]1.
What is the InChIKey of 5-[2-[2-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is KIJMKDJHGVHMBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37F2N11O7/c1-20-14-30(48-47-20)43-33-27-18-42-51(34(27)46-38(45-33)41-17-21-2-3-22(39)15-28(21)40)23-8-10-49(11-9-23)32(53)19-57-12-13-58-24-4-5-25-26(16-24)37(56)50(36(25)55)29-6-7-31(52)44-35(29)54/h2-5,14-16,18,23,29H,6-13,17,19H2,1H3,(H,44,52,54)(H3,41,43,45,46,47,48).
What are the key properties of 5-[2-[2-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
5-[2-[2-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 797.78 g/mol, XLogP of 3.15, 13 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 171482732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).