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4-[[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]methylamino]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide

C38H33FN8O4 — CID 168871294

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-[[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]methylamino]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
SMILESCc1ccc(NC(=O)c2ccc(CNCc3cc(F)c4c(c3)CN(C3CCC(=O)NC3=O)C4=O)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C38H33FN8O4/c1-22-4-9-28(17-31(22)45-38-42-14-12-30(44-38)26-3-2-13-40-20-26)43-35(49)25-7-5-23(6-8-25)18-41-19-24-15-27-21-47(37(51)34(27)29(39)16-24)32-10-11-33(48)46-36(32)50/h2-9,12-17,20,32,41H,10-11,18-19,21H2,1H3,(H,43,49)(H,42,44,45)(H,46,48,50)
InChIKeyPLNJNJNAWCJQHQ-UHFFFAOYSA-N
MW684.73 g/mol
LogP5.03
Rot. Bonds10

About 4-[[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]methylamino]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide

4-[[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]methylamino]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide (PubChem CID 168871294) has the molecular formula C38H33FN8O4 and a molecular weight of 684.73 g/mol. Its IUPAC name is 4-[[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]methylamino]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide.

Molecular Properties

Compound Name4-[[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]methylamino]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
PubChem CID168871294
Molecular FormulaC38H33FN8O4
Molecular Weight684.73 g/mol
Exact Mass684.26
IUPAC Name4-[[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]methylamino]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
SMILESCc1ccc(NC(=O)c2ccc(CNCc3cc(F)c4c(c3)CN(C3CCC(=O)NC3=O)C4=O)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C38H33FN8O4/c1-22-4-9-28(17-31(22)45-38-42-14-12-30(44-38)26-3-2-13-40-20-26)43-35(49)25-7-5-23(6-8-25)18-41-19-24-15-27-21-47(37(51)34(27)29(39)16-24)32-10-11-33(48)46-36(32)50/h2-9,12-17,20,32,41H,10-11,18-19,21H2,1H3,(H,43,49)(H,42,44,45)(H,46,48,50)
InChIKeyPLNJNJNAWCJQHQ-UHFFFAOYSA-N
XLogP5.03
TPSA158.31 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.73
LogP ≤ 55.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]methylamino]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?
The IUPAC name of 4-[[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]methylamino]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide (CID 168871294) is 4-[[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]methylamino]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide.
What is the SMILES notation for 4-[[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]methylamino]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?
The canonical SMILES for 4-[[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]methylamino]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide is Cc1ccc(NC(=O)c2ccc(CNCc3cc(F)c4c(c3)CN(C3CCC(=O)NC3=O)C4=O)cc2)cc1Nc1nccc(-c2cccnc2)n1.
What is the InChIKey of 4-[[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]methylamino]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?
The InChIKey is PLNJNJNAWCJQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33FN8O4/c1-22-4-9-28(17-31(22)45-38-42-14-12-30(44-38)26-3-2-13-40-20-26)43-35(49)25-7-5-23(6-8-25)18-41-19-24-15-27-21-47(37(51)34(27)29(39)16-24)32-10-11-33(48)46-36(32)50/h2-9,12-17,20,32,41H,10-11,18-19,21H2,1H3,(H,43,49)(H,42,44,45)(H,46,48,50).
What are the key properties of 4-[[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]methylamino]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?
4-[[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]methylamino]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide has a molecular weight of 684.73 g/mol, XLogP of 5.03, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]methylamino]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide is sourced from PubChem (CID 168871294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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