2-[3-fluoro-4-[[7-methoxy-6-[(4-methylpiperazin-1-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide

C37H36FN7O4 — CID 150060454

IUPAC2-[3-fluoro-4-[[7-methoxy-6-[(4-methylpiperazin-1-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide
SMILESCOc1cc2ncnc(Nc3ccc(C(C(N)=O)(c4ccccc4)N4Cc5ccccc5C4=O)cc3F)c2cc1OCN1CCN(C)CC1
InChIInChI=1S/C37H36FN7O4/c1-43-14-16-44(17-15-43)23-49-33-19-28-31(20-32(33)48-2)40-22-41-34(28)42-30-13-12-26(18-29(30)38)37(36(39)47,25-9-4-3-5-10-25)45-21-24-8-6-7-11-27(24)35(45)46/h3-13,18-20,22H,14-17,21,23H2,1-2H3,(H2,39,47)(H,40,41,42)
InChIKeyDNEMATBPFKBBMG-UHFFFAOYSA-N
MW661.74 g/mol
LogP4.49
Rot. Bonds10

About 2-[3-fluoro-4-[[7-methoxy-6-[(4-methylpiperazin-1-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide

2-[3-fluoro-4-[[7-methoxy-6-[(4-methylpiperazin-1-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide (PubChem CID 150060454) has the molecular formula C37H36FN7O4 and a molecular weight of 661.74 g/mol. Its IUPAC name is 2-[3-fluoro-4-[[7-methoxy-6-[(4-methylpiperazin-1-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide.

Molecular Properties

Compound Name2-[3-fluoro-4-[[7-methoxy-6-[(4-methylpiperazin-1-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide
PubChem CID150060454
Molecular FormulaC37H36FN7O4
Molecular Weight661.74 g/mol
Exact Mass661.28
IUPAC Name2-[3-fluoro-4-[[7-methoxy-6-[(4-methylpiperazin-1-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide
SMILESCOc1cc2ncnc(Nc3ccc(C(C(N)=O)(c4ccccc4)N4Cc5ccccc5C4=O)cc3F)c2cc1OCN1CCN(C)CC1
InChIInChI=1S/C37H36FN7O4/c1-43-14-16-44(17-15-43)23-49-33-19-28-31(20-32(33)48-2)40-22-41-34(28)42-30-13-12-26(18-29(30)38)37(36(39)47,25-9-4-3-5-10-25)45-21-24-8-6-7-11-27(24)35(45)46/h3-13,18-20,22H,14-17,21,23H2,1-2H3,(H2,39,47)(H,40,41,42)
InChIKeyDNEMATBPFKBBMG-UHFFFAOYSA-N
XLogP4.49
TPSA126.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500661.74
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-[[7-methoxy-6-[(4-methylpiperazin-1-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide?
The IUPAC name of 2-[3-fluoro-4-[[7-methoxy-6-[(4-methylpiperazin-1-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide (CID 150060454) is 2-[3-fluoro-4-[[7-methoxy-6-[(4-methylpiperazin-1-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide.
What is the SMILES notation for 2-[3-fluoro-4-[[7-methoxy-6-[(4-methylpiperazin-1-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide?
The canonical SMILES for 2-[3-fluoro-4-[[7-methoxy-6-[(4-methylpiperazin-1-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide is COc1cc2ncnc(Nc3ccc(C(C(N)=O)(c4ccccc4)N4Cc5ccccc5C4=O)cc3F)c2cc1OCN1CCN(C)CC1.
What is the InChIKey of 2-[3-fluoro-4-[[7-methoxy-6-[(4-methylpiperazin-1-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide?
The InChIKey is DNEMATBPFKBBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36FN7O4/c1-43-14-16-44(17-15-43)23-49-33-19-28-31(20-32(33)48-2)40-22-41-34(28)42-30-13-12-26(18-29(30)38)37(36(39)47,25-9-4-3-5-10-25)45-21-24-8-6-7-11-27(24)35(45)46/h3-13,18-20,22H,14-17,21,23H2,1-2H3,(H2,39,47)(H,40,41,42).
What are the key properties of 2-[3-fluoro-4-[[7-methoxy-6-[(4-methylpiperazin-1-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide?
2-[3-fluoro-4-[[7-methoxy-6-[(4-methylpiperazin-1-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide has a molecular weight of 661.74 g/mol, XLogP of 4.49, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-[[7-methoxy-6-[(4-methylpiperazin-1-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide is sourced from PubChem (CID 150060454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).