2-(2,5-difluorophenyl)-N-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-(3-oxo-1H-isoindol-2-yl)acetamide

C38H35F3N6O4 — CID 146180717

IUPAC2-(2,5-difluorophenyl)-N-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-(3-oxo-1H-isoindol-2-yl)acetamide
SMILESCOc1cc2c(Nc3ccc(NC(=O)C(c4cc(F)ccc4F)N4Cc5ccccc5C4=O)cc3F)ncnc2cc1OCC1CCN(C)CC1
InChIInChI=1S/C38H35F3N6O4/c1-46-13-11-22(12-14-46)20-51-34-18-32-28(17-33(34)50-2)36(43-21-42-32)45-31-10-8-25(16-30(31)41)44-37(48)35(27-15-24(39)7-9-29(27)40)47-19-23-5-3-4-6-26(23)38(47)49/h3-10,15-18,21-22,35H,11-14,19-20H2,1-2H3,(H,44,48)(H,42,43,45)
InChIKeyRNUUQLALKWVVSI-UHFFFAOYSA-N
MW696.73 g/mol
LogP6.86
Rot. Bonds10

About 2-(2,5-difluorophenyl)-N-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-(3-oxo-1H-isoindol-2-yl)acetamide

2-(2,5-difluorophenyl)-N-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-(3-oxo-1H-isoindol-2-yl)acetamide (PubChem CID 146180717) has the molecular formula C38H35F3N6O4 and a molecular weight of 696.73 g/mol. Its IUPAC name is 2-(2,5-difluorophenyl)-N-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-(3-oxo-1H-isoindol-2-yl)acetamide.

Molecular Properties

Compound Name2-(2,5-difluorophenyl)-N-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-(3-oxo-1H-isoindol-2-yl)acetamide
PubChem CID146180717
Molecular FormulaC38H35F3N6O4
Molecular Weight696.73 g/mol
Exact Mass696.27
IUPAC Name2-(2,5-difluorophenyl)-N-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-(3-oxo-1H-isoindol-2-yl)acetamide
SMILESCOc1cc2c(Nc3ccc(NC(=O)C(c4cc(F)ccc4F)N4Cc5ccccc5C4=O)cc3F)ncnc2cc1OCC1CCN(C)CC1
InChIInChI=1S/C38H35F3N6O4/c1-46-13-11-22(12-14-46)20-51-34-18-32-28(17-33(34)50-2)36(43-21-42-32)45-31-10-8-25(16-30(31)41)44-37(48)35(27-15-24(39)7-9-29(27)40)47-19-23-5-3-4-6-26(23)38(47)49/h3-10,15-18,21-22,35H,11-14,19-20H2,1-2H3,(H,44,48)(H,42,43,45)
InChIKeyRNUUQLALKWVVSI-UHFFFAOYSA-N
XLogP6.86
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.73
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-difluorophenyl)-N-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-(3-oxo-1H-isoindol-2-yl)acetamide?
The IUPAC name of 2-(2,5-difluorophenyl)-N-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-(3-oxo-1H-isoindol-2-yl)acetamide (CID 146180717) is 2-(2,5-difluorophenyl)-N-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-(3-oxo-1H-isoindol-2-yl)acetamide.
What is the SMILES notation for 2-(2,5-difluorophenyl)-N-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-(3-oxo-1H-isoindol-2-yl)acetamide?
The canonical SMILES for 2-(2,5-difluorophenyl)-N-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-(3-oxo-1H-isoindol-2-yl)acetamide is COc1cc2c(Nc3ccc(NC(=O)C(c4cc(F)ccc4F)N4Cc5ccccc5C4=O)cc3F)ncnc2cc1OCC1CCN(C)CC1.
What is the InChIKey of 2-(2,5-difluorophenyl)-N-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-(3-oxo-1H-isoindol-2-yl)acetamide?
The InChIKey is RNUUQLALKWVVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35F3N6O4/c1-46-13-11-22(12-14-46)20-51-34-18-32-28(17-33(34)50-2)36(43-21-42-32)45-31-10-8-25(16-30(31)41)44-37(48)35(27-15-24(39)7-9-29(27)40)47-19-23-5-3-4-6-26(23)38(47)49/h3-10,15-18,21-22,35H,11-14,19-20H2,1-2H3,(H,44,48)(H,42,43,45).
What are the key properties of 2-(2,5-difluorophenyl)-N-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-(3-oxo-1H-isoindol-2-yl)acetamide?
2-(2,5-difluorophenyl)-N-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-(3-oxo-1H-isoindol-2-yl)acetamide has a molecular weight of 696.73 g/mol, XLogP of 6.86, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-difluorophenyl)-N-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-(3-oxo-1H-isoindol-2-yl)acetamide is sourced from PubChem (CID 146180717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).